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Car-Parrinello technique

2020-09-07T20:13:10Z

95.116.127.139: /* See also */

The '''Car-Parrinello technique'''
<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref>
combines [[molecular dynamics]] with [[density-functional theory]].
==Second-Generation Car-Parrinello Molecular Dynamics==
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<ref>[http://dx.doi.org/10.1002/wcms.1176 T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science '''4''' pp. 391–406 (2014)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.98.066401 T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters '''98''' pp. 066401 (2007)]</ref>
combines the best of Born-Oppenheimer molecular dynamics and CPMD.
==Path-Integral CPMD==
The path-integral CPMD method
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 (1996)]</ref>
<ref>[http://dx.doi.org/10.1103/PhysRevE.93.043305 Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E '''93''' pp. 043305 (2016)]</ref>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].

==See also==
*[[CPMD]] (computer simulation code)
*[http://www.cp2k.org/ CP2K] <ref>[http://dx.doi.org/10.1063/5.0007045 Thomas D. Kühne et al. "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations", Journal of Chemical Physics '''152''' pp. 194103 (2020)]</ref>

==References==
<references/>
;Related reading
*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]

[[Category: Computer simulation techniques]]

Car-Parrinello technique

2020-09-07T20:12:08Z

95.116.127.139: Stub removed

The '''Car-Parrinello technique'''
<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref>
combines [[molecular dynamics]] with [[density-functional theory]].
==Second-Generation Car-Parrinello Molecular Dynamics==
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<ref>[http://dx.doi.org/10.1002/wcms.1176 T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science '''4''' pp. 391–406 (2014)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.98.066401 T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters '''98''' pp. 066401 (2007)]</ref>
combines the best of Born-Oppenheimer molecular dynamics and CPMD.
==Path-Integral CPMD==
The path-integral CPMD method
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 (1996)]</ref>
<ref>[http://dx.doi.org/10.1103/PhysRevE.93.043305 Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E '''93''' pp. 043305 (2016)]</ref>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].

==See also==
*[[CPMD]] (computer simulation code)
*[[CP2K]] <ref>[http://dx.doi.org/10.1063/5.0007045 Thomas D. Kühne et al. "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations", Journal of Chemical Physics '''152''' pp. 194103 (2020)]</ref>

==References==
<references/>
;Related reading
*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]

[[Category: Computer simulation techniques]]

Car-Parrinello technique

2020-09-07T20:11:32Z

95.116.127.139: CP2K added

{{stub-general}}
The '''Car-Parrinello technique'''
<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref>
combines [[molecular dynamics]] with [[density-functional theory]].
==Second-Generation Car-Parrinello Molecular Dynamics==
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<ref>[http://dx.doi.org/10.1002/wcms.1176 T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science '''4''' pp. 391–406 (2014)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.98.066401 T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters '''98''' pp. 066401 (2007)]</ref>
combines the best of Born-Oppenheimer molecular dynamics and CPMD.
==Path-Integral CPMD==
The path-integral CPMD method
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 (1996)]</ref>
<ref>[http://dx.doi.org/10.1103/PhysRevE.93.043305 Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E '''93''' pp. 043305 (2016)]</ref>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].

==See also==
*[[CPMD]] (computer simulation code)
*[[CP2K]] <ref>[http://dx.doi.org/10.1063/5.0007045 Thomas D. Kühne et al. "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations", Journal of Chemical Physics '''152''' pp. 194103 (2020)]</ref>

==References==
<references/>
;Related reading
*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]

[[Category: Computer simulation techniques]]

CPMD

2020-09-07T20:08:24Z

95.116.127.139: Typo

[http://www.cpmd.org/ CPMD] (Car-Parrinello molecular dynamics) is a parallelized plane wave/pseudopotential implementation of
[[density-functional theory]], particularly designed for [[Ab initio molecular dynamics |''ab-initio'' molecular dynamics]].
CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations.
==References==
*[http://dx.doi.org/10.1016/S0167-8191(00)00014-4 Wanda Andreoni and Alessandro Curioni "New advances in chemistry and materials science with CPMD and parallel computing", Parallel Computing '''26''' pp. 819-842 (2000)]
*[http://dx.doi.org/10.1016/j.parco.2004.12.004 Jürg Hutter and Alessandro Curioni "Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code", Parallel Computing '''31''' pp. 1-17 (2005)]
[[Category: Materials modelling and computer simulation codes]]

Path integral formulation

2020-09-07T20:04:32Z

95.116.127.139: /* Computer simulation techniques */

The '''path integral formulation''', here from the [[statistical mechanics | statistical mechanical]] point of view, is an elegant method by which [[quantum mechanics | quantum mechanical]] contributions can be incorporated
within a classical [[Computer simulation techniques |simulation]] using Feynman path integrals (see the [[Path integral formulation#Additional reading|additional reading ]] section). Such simulations are particularly applicable to light atoms and molecules such as [[hydrogen]], [[helium]], [[neon]] and [[argon]], as well as quantum rotators such as [[methane]] and hydrogen-bonded systems such as [[water]]. From a more idealised point of view path integrals are often used to study [[quantum hard spheres]].
==Principles==
In the path integral formulation the canonical [[partition function]] (in one dimension) is written as
(<ref name="Berne">[http://dx.doi.org/10.1146/annurev.pc.37.100186.002153 B. J. Berne and D. Thirumalai "On the Simulation of Quantum Systems: Path Integral Methods", Annual Review of Physical Chemistry '''37''' pp. 401-424 (1986)]</ref> Eq. 1)
:<math>Q(\beta, V)= \int {\mathrm d} x_1 \int_{x_1}^{x_1} Dx(\tau)e^{-S[x(\tau)]}</math>
where <math>S[x(\tau)]</math> is the Euclidean action, given by (<ref name="Berne"></ref> Eq. 2)
:<math>S[x(\tau)] = \int_0^{\beta \hbar} H(x(\tau)) ~{\mathrm d}\tau</math>
where <math>x(\tau)</math> is the path in time <math>\tau</math> and <math>H</math> is the [[Hamiltonian]].
This leads to (<ref name="Berne"></ref> Eq. 3)
:<math>Q_P = \left( \frac{mP}{2 \pi \beta \hbar^2} \right)^{P/2} \int ... \int {\mathrm d}x_1... {\mathrm d}x_P e^{-\beta \Phi_P (x_1...x_P;\beta)}</math>
where the Euclidean time is discretised in units of
:<math>\varepsilon = \frac{\beta \hbar}{P}, P \in {\mathbb Z}</math>
:<math>x_t = x(t \beta \hbar/P)</math>
:<math>x_{P+1}=x_1</math>
and (<ref name="Berne"></ref> Eq. 4)
:<math>\Phi_P (x_1...x_P;\beta)= \frac{mP}{2\beta^2 \hbar^2} \sum_{t=1}^P (x_t - x_{t+1})^2 + \frac{1}{P} \sum_{t=1}^P V(x_t)</math>

where <math>P</math> is the Trotter number. In the Trotter limit, where <math>P \rightarrow \infty</math> these equations become exact. In the case where <math>P=1</math> these equations revert to a classical simulation. It has long been recognised that there is an isomorphism between this discretised quantum mechanical description, and the classical [[statistical mechanics]] of polyatomic fluids, in particular flexible ring molecules<ref>[http://dx.doi.org/10.1063/1.441588 David Chandler and Peter G. Wolynes "Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids", Journal of Chemical Physics '''74''' pp. 4078-4095 (1981)]</ref>, due to the periodic boundary conditions in imaginary time. It can be seen from the first term of the above equation that each particle <math>x_t</math> interacts with is neighbours <math>x_{t-1}</math> and <math>x_{t+1}</math> via a harmonic spring. The second term provides the internal potential energy.

The following is a schematic for the interaction between atom <math>i</math> (green) and atom <math>j</math> (orange). Here we show the atoms having five Trotter slices (<math>P=5</math>), forming what can be thought of as a "ring polymer molecule". The harmonic springs between Trotter slices are in yellow, and white/blue bonds represent the classical [[intermolecular pair potential]].

:{| border="1"
| [[Image:1bead_classical_ij.png|center|400px]]Classical limit (P=1) || [[Image:5bead_pathIntegra_ij.png|center|400px]] Path integral (here with P=5)
|}

In three dimensions one has the ''density operator''

:<math>\hat{\rho} (\beta) = \exp\left[ -\beta \hat{H} \right]</math>

which thanks to the [[Trotter formula]] we can tease out <math>\exp \left[ -\beta (U_{\mathrm {spring}}+ U_{\mathrm{internal}} ) \right]</math>, where

:<math>U_{\mathrm {spring}} = \frac{mP}{2\beta^2 \hbar^2} \sum_{t=1}^P | \mathbf{r}_t - \mathbf{r}_{t+1} |^2</math>

and

:<math>U_{\mathrm{internal}}= \frac{1}{P} \sum_{t=1}^P V(\mathbf{r}_t)</math>

The [[internal energy]] is given by

:<math>\langle U \rangle = \frac{3NP}{2\beta}- \langle U_{\mathrm {spring}} \rangle + \langle U_{\mathrm{internal}} \rangle </math>

The average kinetic energy is known as the ''primitive estimator'', i.e.

:<math>\langle K_P \rangle = \frac{3NP}{2\beta}- \langle U_{\mathrm {spring}} \rangle </math>

==Harmonic oscillator==
The density matrix for a harmonic oscillator is given by (<ref>R. P. Feynman and A. R. Hibbs "Path-integrals and Quantum Mechanics", McGraw-Hill, New York (1965) ISBN 0-07-020650-3</ref> Eq. 10-44)

:<math>\rho(x',x)= \sqrt{ \frac{m \omega}{2 \pi \hbar \sinh \omega \beta \hbar} } \exp \left( - \frac{m \omega}{2 \hbar (\sinh \omega \beta \hbar)^2 } \left( (x^2 + x'^2 ) \cosh \omega \beta \hbar - 2xx'\right)\right)</math>

See also refs
<ref>[http://dx.doi.org/10.1119/1.18910 Barry R. Holstein "The harmonic oscillator propagator", American Journal of Physics '''66''' pp. 583-589 (1998)]</ref>
<ref>[http://dx.doi.org/10.1119/1.1715108 L. Moriconi "An elementary derivation of the harmonic oscillator propagator", American Journal of Physics '''72''' pp. 1258-1259 (2004)]</ref>
==Wick rotation and imaginary time==
Wick rotation <ref>[http://dx.doi.org/10.1103/PhysRev.96.1124 G. C. Wick "Properties of Bethe-Salpeter Wave Functions", Physical Review '''96''' pp. 1124-1134 (1954)]</ref>. One can identify the [[Temperature#Inverse_temperature | inverse temperature]], <math>\beta</math> with an imaginary time <math>it/\hbar</math> (see <ref>M. J. Gillan "The path-integral simulation of quantum systems" in "Computer Modelling of Fluids Polymers and Solids" eds. C. R. A. Catlow, S. C. Parker and M. P. Allen, NATO ASI Series C '''293''' pp. 155-188 (1990) ISBN 978-0-7923-0549-1</ref> § 2.4).
==Rotational degrees of freedom==
In the case of systems having (<math>d</math>) rotational [[degree of freedom | degrees of freedom]] the [[Hamiltonian]] can be written in the form (<ref name="Marx">[http://dx.doi.org/10.1088/0953-8984/11/11/003 Dominik Marx and Martin H Müser "Path integral simulations of rotors: theory and applications", Journal of Physics: Condensed Matter '''11''' pp. R117-R155 (1999)]</ref> Eq. 2.1):
:<math>\hat{H} = \hat{T}^{\mathrm {translational}} + \hat{T}^{\mathrm {rotational}}+ \hat{V}</math>

where the rotational part of the kinetic energy operator is given by (<ref name="Marx"></ref> Eq. 2.2)

:<math>T^{\mathrm {rotational}} = \sum_{i=1}^{d^{\mathrm {rotational}}} \frac{\hat{L}_i^2}{2\Theta_{ii}}</math>

where <math>\hat{L}_i</math> are the components of the angular momentum operator, and <math>\Theta_{ii}</math> are the moments of inertia.
==Rigid rotators==
:''Main article: [[Rigid top propagator]]''
==Computer simulation techniques==
The following are a number of commonly used [[computer simulation techniques]] that make use of the path integral formulation applied to phases of condensed matter
====Path integral Monte Carlo====
Path integral Monte Carlo (PIMC)
<ref>[http://dx.doi.org/10.1063/1.437829 J. A. Barker "A quantum-statistical Monte Carlo method; path integrals with boundary conditions", Journal of Chemical Physics '''70''' pp. 2914- (1979)]</ref>
====Path integral molecular dynamics====
Path integral molecular dynamics (PIMD)
<ref>[http://dx.doi.org/10.1063/1.446740 M. Parrinello and A. Rahman "Study of an F center in molten KCl", Journal of Chemical Physics '''80''' pp. 860- (1984)]</ref>
====Centroid molecular dynamics====
Centroid molecular dynamics (CMD)
<ref>[http://dx.doi.org/10.1063/1.467175 Jianshu Cao and Gregory A. Voth "The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties", Journal of Chemical Physics '''100''' pp. 5093-5105 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.467176 Jianshu Cao and Gregory A. Voth "The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties", Journal of Chemical Physics '''100''' pp. 5106- (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.479515 Seogjoo Jang and Gregory A. Voth "A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables", Journal of Chemical Physics '''111''' pp. 2371- (1999)]</ref>
<ref>[http://dx.doi.org/10.1063/1.479666 Rafael Ramírez and Telesforo López-Ciudad "The Schrödinger formulation of the Feynman path centroid density", Journal of Chemical Physics '''111''' pp. 3339-3348 (1999)]</ref>
<ref>[http://dx.doi.org/10.1063/1.3484490 E. A. Polyakov, A. P. Lyubartsev, and P. N. Vorontsov-Velyaminov "Centroid molecular dynamics: Comparison with exact results for model systems", Journal of Chemical Physics '''133''' 194103 (2010)]</ref>
====Ring polymer molecular dynamics====
Ring polymer molecular dynamics (RPMD)
<ref>[http://dx.doi.org/10.1063/1.1777575 Ian R. Craig and David E. Manolopoulos "Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics", Journal of Chemical Physics '''121''' pp. 3368- (2004)]</ref>
<ref>[http://dx.doi.org/10.1063/1.2357599 Bastiaan J. Braams and David E. Manolopoulos "On the short-time limit of ring polymer molecular dynamics", Journal of Chemical Physics '''125''' 124105 (2006)]</ref>
(Contraction scheme
<ref>[http://dx.doi.org/10.1063/1.2953308 Thomas E. Markland and David E. Manolopoulos "An efficient ring polymer contraction scheme for imaginary time path integral simulations", Journal of Chemical Physics '''129''' 024105 (2008)]</ref>
<ref>[http://dx.doi.org/10.1016/j.cplett.2008.09.019 Thomas E. Markland and David E. Manolopoulos "A refined ring polymer contraction scheme for systems with electrostatic interactions" Chemical Physics Letters '''464''' pp. 256-261 (2008)]</ref>)
====Car-Parrinello path-integral molecular dynamics====
Path-integral [[Car-Parrinello technique]]<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 (1996)]</ref>
<ref>[http://dx.doi.org/10.1103/PhysRevE.93.043305 Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E '''93''' pp. 043305 (2016)]</ref>
====Normal mode PIMD====
====Grand canonical Monte Carlo====
A path integral version of the [[Widom test-particle method]] for [[grand canonical Monte Carlo]] simulations:
<ref>[http://dx.doi.org/10.1063/1.474874 Qinyu Wang, J. Karl Johnson and Jeremy Q. Broughton "Path integral grand canonical Monte Carlo", Journal of Chemical Physics '''107''' pp. 5108-5117 (1997)]</ref>

==Applications==
<ref>[http://dx.doi.org/10.1063/1.470898 Jianshu Cao and Gregory A. Voth "Semiclassical approximations to quantum dynamical time correlation functions", Journal of Chemical Physics '''104''' pp. 273-285 (1996)]</ref>
<ref>[http://dx.doi.org/10.1063/1.1316105 C. Chakravarty and R. M. Lynden-Bell "Landau free energy curves for melting of quantum solids", Journal of Chemical Physics '''113''' pp. 9239-9247 (2000)]</ref>
==References==
<references/>
==Additional reading==
* P. A. M. Dirac "The Lagrangian in Quantum Mechanics", Physikalische Zeitschrift der Sowjetunion '''3''' pp. 64-72 (1933)
*R. P. Feynman "Statistical Mechanics", Benjamin, Reading, Massachusetts, (1972) ISBN 0-201-36076-4 Chapter 3.
*[http://dx.doi.org/10.1143/JPSJ.35.980 Tohru Morita "Solution of the Bloch Equation for Many-Particle Systems in Terms of the Path Integral", Journal of the Physical Society of Japan '''35''' pp. 980-984 (1973)]
*[http://dx.doi.org/10.1016/0370-1573(75)90030-7 F. W. Wiegel "Path integral methods in statistical mechanics", Physics Reports '''16''' pp. 57-114 (1975)]
*[http://dx.doi.org/10.1063/1.437829 J. A. Barker "A quantum-statistical Monte Carlo method; path integrals with boundary conditions", Journal of Chemical Physics '''70''' pp. 2914-2918 (1979)]
*[http://dx.doi.org/10.1103/RevModPhys.67.279 D. M. Ceperley "Path integrals in the theory of condensed helium", Reviews of Modern Physics '''67''' 279 - 355 (1995)]
*[http://dx.doi.org/10.1080/014423597230190 Charusita Chakravarty "Path integral simulations of atomic and molecular systems", International Reviews in Physical Chemistry '''16''' pp. 421-444 (1997)]
*[http://www.scholarpedia.org/article/Path_integral Jean Zinn-Justin "Path integral" Scholarpedia, 4(2):8674 (2009)]

==External links==
*[http://www.smac.lps.ens.fr/index.php/Programs_Chapter_3:_Density_matrices_and_path_integrals Density matrices and path integrals] computer code on SMAC-wiki.
*[http://www.deleramentum.net/codes/repimd/ A simple implementation of PIMD integrator (C++).]
[[Category: Monte Carlo]]
[[category: Quantum mechanics]]

Car-Parrinello technique

2020-09-07T20:00:48Z

95.116.127.139: /* Open path integral CPMD */

{{stub-general}}
The '''Car-Parrinello technique'''
<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref>
combines [[molecular dynamics]] with [[density-functional theory]].
==Second-Generation Car-Parrinello Molecular Dynamics==
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<ref>[http://dx.doi.org/10.1002/wcms.1176 T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science '''4''' pp. 391–406 (2014)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.98.066401 T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters '''98''' pp. 066401 (2007)]</ref>
combines the best of Born-Oppenheimer molecular dynamics and CPMD.
==Path-Integral CPMD==
The path-integral CPMD method
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 (1996)]</ref>
<ref>[http://dx.doi.org/10.1103/PhysRevE.93.043305 Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E '''93''' pp. 043305 (2016)]</ref>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].

==See also==
*[[CPMD]] (computer simulation code)
*[[CP2K]] (computer simulation code)

==References==
<references/>
;Related reading
*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]

[[Category: Computer simulation techniques]]

Car-Parrinello technique

2020-09-07T20:00:14Z

95.116.127.139: /* Open path integral CPMD */

{{stub-general}}
The '''Car-Parrinello technique'''
<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref>
combines [[molecular dynamics]] with [[density-functional theory]].
==Second-Generation Car-Parrinello Molecular Dynamics==
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<ref>[http://dx.doi.org/10.1002/wcms.1176 T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science '''4''' pp. 391–406 (2014)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.98.066401 T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters '''98''' pp. 066401 (2007)]</ref>
combines the best of Born-Oppenheimer molecular dynamics and CPMD.
==Open path integral CPMD==
The open path-integral CPMD method
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 (1996)]</ref>
<ref>[http://dx.doi.org/10.1103/PhysRevE.93.043305 Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E '''93''' pp. 043305 (2016)]</ref>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].

==See also==
*[[CPMD]] (computer simulation code)
*[[CP2K]] (computer simulation code)

==References==
<references/>
;Related reading
*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]

[[Category: Computer simulation techniques]]

Car-Parrinello technique

2020-09-07T19:57:34Z

95.116.127.139: Bug Fix

{{stub-general}}
The '''Car-Parrinello technique'''
<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref>
combines [[molecular dynamics]] with [[density-functional theory]].
==Second-Generation Car-Parrinello Molecular Dynamics==
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<ref>[http://dx.doi.org/10.1002/wcms.1176 T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science '''4''' pp. 391–406 (2014)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.98.066401 T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters '''98''' pp. 066401 (2007)]</ref>
combines the best of Born-Oppenheimer molecular dynamics and CPMD.
==Open path integral CPMD==
The open path-integral CPMD method
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077- (1996)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471771 Mark E. Tuckerman, Dominik Marx, Michael L. Klein, and Michele Parrinello "Efficient and general algorithms for path integral Car–Parrinello molecular dynamics", Journal of Chemical Physics '''104''' pp. 5579- (1996)]</ref>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].
==See also==
*[[CPMD]] (computer simulation code)
*[[CP2K]] (computer simulation code)

==References==
<references/>
;Related reading
*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]

[[Category: Computer simulation techniques]]

Car-Parrinello technique

2020-09-07T19:50:53Z

95.116.127.139: 2nd generation CPMD added

{{stub-general}}
The '''Car-Parrinello technique'''
<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref>
combines [[molecular dynamics]] with [[density-functional theory]].
==Second-Generation Car-Parrinello Molecular Dynamics==
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<ref>{{
cite journal | title = Second generation Car–Parrinello molecular dynamics | volume = 4 | issue = 4 | year=2014 | pages = 391–406 | last1 = Kühne | first1 = Thomas D. | journal = WIREs Computational Molecular Science | doi=10.1002/wcms.1176 | arxiv = 1201.5945 }}</ref><ref>{{
cite journal | title = Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics | volume = 98 | issue = 6 | year=2007 | pages = 066401 | last1 = Kühne | first1 = Thomas D. | last2 = Krack | first2 = Matthias | last3 = Mohamed | first3 = Fawzi R. | last4 = Parrinello | first4 = Michele | journal = Physical Review Letters | doi=10.1103/PhysRevLett.98.066401 | arxiv = cond-mat/0610552 | pmid = 17358962 | bibcode = 2007PhRvL..98f6401K }}</ref>
combines the best of Born-Oppenheimer molecular dynamics and CPMD.
==Open path integral CPMD==
The open path-integral CPMD method
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077- (1996)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471771 Mark E. Tuckerman, Dominik Marx, Michael L. Klein, and Michele Parrinello "Efficient and general algorithms for path integral Car–Parrinello molecular dynamics", Journal of Chemical Physics '''104''' pp. 5579- (1996)]</ref>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].
==See also==
*[[CPMD]] (computer simulation code)

==References==
<references/>
;Related reading
*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]

[[Category: Computer simulation techniques]]

Researchers and research groups

2020-09-07T19:34:19Z

95.116.127.139: /* Germany */

==Argentina==
*[http://www.iflysib.unlp.edu.ar/?q=node/289 Grupo de Sistemas Complejos] (Ezequiel V. Albano's Lab) - IFLYSIB, La Plata
*[http://www.iflysib.unlp.edu.ar/?q=node/43 Grupo de Mecánica Estadística de Líquidos y Sistemas Desordenados] IFLYSIB, La Plata
*[http://linux0.unsl.edu.ar/~fisica/superfi.htm Laboratorio de Ciencias de Superficies y Medios Porosos] (Dir. Dr. J. A. Zgrablich) Universidad Nacional de San Luis
*[http://www.tandar.cnea.gov.ar/~pastorin/ Claudio Pastorino] Comisión Nacional de Energía Atómica

==Australia==
*[http://rsc.anu.edu.au/~evans/index.php Denis Evans] Australian National University
*[http://chem.sci.gu.edu.au/~s384166/d_bernhardt.html Debra J. Bernhardt (née Searles)] Griffith University
*[http://www.unisanet.unisa.edu.au/staff/PhilAttard/ Phil Attard] University of South Australia
*[http://web.maths.unsw.edu.au/~froyland/ Statistical Mechanics and Dynamical Systems Group] University of New South Wales
*[http://www.nanochemistry.curtin.edu.au/research/theoretical.cfm Nanochemistry Research Institute: Theoretical and Computational] Curtin University of Technology
*[http://www.it.swin.edu.au/centres/cms/ Centre for Molecular Simulation] (Dir. Prof. Richard J. Sadus) Swinburne University of Technology
*[http://www.rmit.edu.au/browse;ID=xono5nykwdrm The Condensed Matter Theory Group] RMIT (Royal Melbourne Institute of Technology) University
*[http://lattice.complex.unimelb.edu.au/home/ Nathan Clisby] University of Melbourne
*[http://www.gusgw.info/ Angus Gray-Weale's research group] University of Melbourne

==Austria==
*[http://tph.tuwien.ac.at/smt/index.html Soft Matter Theory] Vienna University of Technology
*[http://comp-phys.univie.ac.at/research/computational-statistical-mechanics-c-dellago/ Computational Statistical Mechanics] (Dir.: Univ.-Prof. Mag. Dr. Christoph Dellago) Universität Wien
*[http://comp-phys.univie.ac.at/research/soft-matter-theory-simulation-cn-likos/ Soft Matter Theory & Simulation] (Dir.: Univ.-Prof. Dipl.-Ing. Dr. Christos N. Likos) Universität Wien
*[http://comp-phys.univie.ac.at/research/molecular-simulation-and-haemodynamics-m-neumann/ Molecular Simulation and Haemodynamics] (Dir.: Ao. Univ.-Prof. Dr. Martin Neumann) Universität Wien
*[http://comp-phys.univie.ac.at/research/non-equilibrium-statistical-mechanics-and-fluid-dynamics-h-posch/ Non-equilibrium Statistical Mechanics and Fluid Dynamics] (Dir.: Ao. Univ.-Prof. i.R. Dr. Harald Posch) Universität Wien
*[http://comp-phys.univie.ac.at/research/liquid-crystals-and-robotics-f-vesely/ Liquid Crystals and Robotics] (Dir.: Ao. Univ.-Prof. i.R. Dr. Franz Vesely) Universität Wien

==Belgium==
*[http://www.ulb.ac.be/sciences/polphy/ Laboratoire de Physique des Polymères] Université Libre de Bruxelles
*[http://www.grasp.ulg.ac.be/ Group for Research and Applications in Statistical Physics (GRASP)] Université de Liège
*[http://www.ulb.ac.be/rech/inventaire/unites/ULB658.html Laboratoire de Physique de la Matière molle (LPMM)] Université Libre de Bruxelles
*[http://itf.fys.kuleuven.be/~christ/ Institute for Theoretical Physics] University of Leuven

==Brazil==
*[http://www.cbpf.br/GrupPesq/StatisticalPhys/ Group of Statistical Physics] Centro Brasileiro de Pesquisas Físicas
*[http://www.if.ufrgs.br/fcomplex/ Complex Fluids] Universidade Federal do Rio Grande do Sul
*[http://fge.if.usp.br/~vera/ Vera Bohomoletz Henriques] Universidade de São Paulo
*[http://www.fisica.ufmg.br/DF/CORPO_DOCENTE/dados/dickman.html Ronald Dickman] Universidade Federal de Minas Gerais

==Canada==
*[http://www.physics.uoguelph.ca/~des/ Research on Liquid Crystals and Complex Fluids] (Dir.Don Sullivan) University of Guelph
*[http://mse.mcmaster.ca/faculty/johari/ Gyan Johari] McMaster University
*[http://www.pmc.umontreal.ca/~mousseau/site_an/index.php?n=Main.Welcome Normand Mousseau] Université de Montréal
*[http://www.apmaths.uwo.ca/~mkarttu/ SoftSimu: The Karttunen group] University of Western Ontario
*[http://www.theory.chem.uwo.ca/ Styliani Constas] University of Western Ontario
*[http://publish.uwo.ca/~mmuser/index.html Computational Materials Physics] (Dir. Dr. Martin H. Müser) University of Western Ontario
*[http://www.chem.queensu.ca/people/faculty/cann/ Natalie M. Cann] Queen's University, Kingston, Ontario
*[http://www.chem.utoronto.ca/staff/JMS/schofield_j.html Jeremy Schofield] University of Toronto
*[http://www.chem.utoronto.ca/~swhittin/ Stu Whittington - Chemical Physics Theory Group] University of Toronto
*[http://physics.sfu.ca/people/profiles/plischke Michael Plischke] Simon Fraser University, Burnaby, British Columbia
*[http://www.sfu.ca/~boal/ Dave Boal] Simon Fraser University, Burnaby, British Columbia
*[http://homepages.ucalgary.ca/~pkusalik/ Kusalik Research Group] University of Calgary
*[http://poole.stfx.ca/ Peter H. Poole] St. Francis Xavier University
*[http://www.chem.ubc.ca/personnel/faculty/patey/index.shtml Professor Gren N. Patey] University of British Columbia
*[http://www.uoguelph.ca/~bilsmith William R. Smith]Molecular Simulation in Chemistry and Chemical Engineering (University of Guelph)

==China==
*[http://www.zhuzit.edu.cn/en/edu_res/units.asp Dr. Zhou Shiqi, Modern Statistic Mechanics Research Institute] Hunan University of Technology
*[http://physics.ust.hk/yilong/index.htm Yilong Han] Hong Kong University of Science and Technology
*[https://www.lu-group.info/en/ Soft Matter & Molecular Simulations] (Dir. Prof. Zhong-Yuan Lu) Jilin University
*[https://order.sjtu.edu.cn/ Hua Tong] Shanghai Jiao Tong University

==Czech Republic==
*[http://chemistry.ujep.cz/29-prof-rndr-ivo-nezbeda-drsc Ivo Nezbeda] Univerzita J. E. Purkyně v Ústí nad Labem
*[http://www.vscht.cz/fch/en/research/theory.html Department of Physical Chemistry: Theory] (Dir.: Anatol Malijevsky) Prague Institute of Chemical Technology
*[http://www.icpf.cas.cz/ehlt/ehlt.aspx E. Hala Laboratory of Thermodynamics] Institute of Chemical Process Fundamentals ASCR, v.v.i.

==Denmark==
*[http://www.mip.sdu.dk/~jperram/ John Perram] University of Southern Denmark
*[http://glass.ruc.dk/ "Glass and Time"] DNRF Centre for Viscous Liquid Dynamics, Roskilde University, Denmark
==Finland==
*[http://www.tut.fi/index.cfm?MainSel=10775&Sel=13664&Show=17479&siteid=119 Biological Physics and Soft Matter Group] (Dir. Prof. Ilpo Vattulainen) Tampere University of Technology
*[http://tfy.tkk.fi/soft/ Computational Soft Matter Research Group] (Dir. Dr. Emppu Salonen) Aalto University School of Science and Technology

==France==
*[http://www.lcp.u-psud.fr/ Laboratoire de Chimie Physique] CNRS/Université Paris-Sud
*[http://www.lps.ens.fr/ Laboratoire de physique statistique] (Dir. Eric Perez) Ecole Normale Superieure
*[http://www.lptl.jussieu.fr/en/ Laboratoire de Physique Théorique de la Matière Condensée] (Dir. Pascal Viot) Université Pierre et Marie Curie/CNRS
*[http://www.msc.univ-paris7.fr/site/index.html Matière et Systèmes Complexes] (Dir.: Jean-Marc di Meglio) Université Paris 7 - Denis Diderot
*[http://w3.lcvn.univ-montp2.fr/~kob/ Walter Kob] Universite Montpellier II
*[http://www.th.u-psud.fr/rubrique.php3?id_rubrique=8 Groupe de physique statistique] Laboratoire de Physique Théorique d'Orsay, CNRS et de l'Université Paris-Sud 11
*[http://www.lpm.u-nancy.fr/activite_physique_statistique/index.php?lang=en_GB Groupe de Physique Statistique ], Institut Jean Lamour, Nancy Université
*[http://lfc.univ-pau.fr/live/Membres-equipe/fiche-bio/fiche-galliero Dr. Guillaume Galliero] Université de Pau et des Pays de l'Adour
*[http://lptms.u-psud.fr/index.php/ Laboratoire de Physique Théorique et Modèles Statistiques] (Dir. Marc Mézard) Université Paris-Sud
*[http://tim.univ-bpclermont.fr/il/ Molecular Thermodynamics of Ionic Liquids] Université Blaise Pascal

==Germany==
*[http://www.upb.de/dcm Dynamics of Condensed Matter - Chair of Theoretical Chemistry] (Dir: Prof. Dr. Thomas D. Kühne) University of Paderborn
*[http://www.cond-mat.physik.uni-mainz.de/ Condensed Matter Theory Group KOMET 331] (Dir: Kurt Binder) Johannes Gutenberg-University, Mainz
*[http://www.icp.uni-stuttgart.de/ Institute for Computational Physics] (Dir: Christian Holm) Stuttgart University
*[http://www.mpip-mainz.mpg.de/theory/ Polymer Theory Group Prof. Dr. Kurt Kremer] Max Planck Institute for Polymer Research, Mainz
*[http://www.theorie.physik.uni-goettingen.de/forschung/mm/index.en.html Marcus Müller's research group] Georg-August-Universität Göttingen
*[http://www.physik.uni-bielefeld.de/theory/cm/ Condensed Matter Theory Group] Universität Bielefeld
*[http://www.staff.uni-marburg.de/~germano/ Computer Simulation Group] Philipps-Universität Marburg
*[http://constanze.materials.uni-wuppertal.de/ Dr. R. Hentschke] Universität Wuppertal
*[http://van-der-waals.pc.uni-koeln.de/persons/kraskaE.html Dr. Thomas Kraska] Universität zu Köln
*[http://www.uni-koeln.de/math-nat-fak/phchem/deiters/index.html Statistische Thermodynamik] (Dir. Prof. Dr. Deiters) Universität zu Köln
*[http://www2.tu-berlin.de/%7Einsi/ag_schoen/people/profile/klapp/welcome.html Emmy-Noether research group: Complex fluids in external fields] (Dir. Dr. Sabine H. L. Klapp) Stranski-Laboratorium für Physikalische und Theoretische Chemie
*[http://theorie.physik.uni-konstanz.de/lsfuchs/ Soft Matter Theory Group] (Dir. Prof. Dr. Matthias Fuchs) Universität Konstanz
*[http://www.theo.chemie.tu-darmstadt.de/front/joomla/ Theoretical Physical Chemistry Group] (Dir.: Dr. Florian Müller-Plathe) Technische Universität Darmstadt
*[http://ganter.chemie.uni-dortmund.de/index.shtml The Simulation and Theory Group] (Dir.: Prof. Dr. Alfons Geiger) Universität Dortmund
*[http://thwww.chemietechnik.uni-dortmund.de/en/textonly/content/staff/head/Sadowski.html Prof. Dr. Gabriele Sadowski] Universität Dortmund
*[http://agknapp.chemie.fu-berlin.de/agknapp/ Macromolecular Modelling Group] (Dir.: Ernst-Walter Knapp) Freie Universität Berlin
*[http://top10.physik.uni-freiburg.de/AbtBlumen/ Theoretical Polymer Physics] (Dir. Prof. Dr. Alexander Blumen) Albert-Ludwigs-Universität Freiburg
*[http://www.mf.mpg.de/mpg/websiteMetallforschung/english/instForschungsthemen/instForschungsgruppen/abteilung6/ Theory of inhomogeneous Condensed Matter] (Dir. Prof. Dr. Siegfried Dietrich) Max Planck Institute for Metals Research, Stuttgart
*[http://www2.thphy.uni-duesseldorf.de/~hlowen/ Prof. Dr. Hartmut Löwen] Heinrich-Heine-Universität Düsseldorf
*[http://www2.thphy.uni-duesseldorf.de/ Theoretical Physics II: Soft Matter] Heinrich-Heine-Universität Düsseldorf
*[http://www.theochem.ruhr-uni-bochum.de/research/marx/index.en.html Dominik Marx Group] Ruhr-Universitaet Bochum
*[http://www-dick.chemie.uni-regensburg.de/group/stephan_baeurle/ Theory & Computation of Advanced Materials and Sensors] (Dir. Dr. Stephan A. Baeurle) Universität Regensburg
*[http://www.mss.cbi.uni-erlangen.de/ Institute for Multiscale Simulation] (Dir. Prof. Dr. Thorsten Pöschel) Friedrich-Alexander-Universität Erlangen-Nürnberg
*[http://www.mmm-tools.de Martin O. Steinhauser, Fraunhofer Research Group Shock Waves in Soft Biological Matter] Fraunhofer Institute for High-Speed Dynamics, Ernst-Mach-Institut, EMI, Freiburg
*[http://www.physik.uni-leipzig.de/cqt.html Abteilung Computerorientierte Quantenfeldtheorie (CQT)] (Prof. Dr. Wolfhard Janke) Institut für Theoretische Physik, Universität Leipzig
*[http://www.uni-leipzig.de/~quant/index_en.php Kirchner Research Group] Wilhelm Ostwald Institute for Physical and Theoretical Chemistry, University of Leipzig
*[http://www.raolab.com/index.html raolab] (Dir. Francesco Rao) Freiburg Institute for Advanced Studies
*[http://users.physik.fu-berlin.de/~kleinert/kleinert/ Hagen Kleinert] Freie Universität Berlin
*[http://www.mi.uni-hamburg.de/Theoretische.6.0.html Theoretical Meteorology] University of Hamburg
*[http://thet.uni-paderborn.de/en/home-thet/ Thermodynamics and Energy Technology] (Director: [http://thet.uni-paderborn.de/en/staff/jadran-vrabec/ Jadran Vrabec]) Universität Paderborn
*[http://www.cpc.tu-darmstadt.de/cpc/index.en.jsp Computational Physical Chemisty Group] (Dir: Prof. Nico van der Vegt) Technische Universität Darmstadt

==Greece==
*[http://www.mtmml.gr/default.aspx Molecular Thermodynamics and Modeling of Materials Laboratory] National Research Center for Physical Sciences "Demokritos"
*[http://www.matersci.upatras.gr/SoftMat/ Soft Matter Theory and Simulations Group] University of Patras
*[http://jupiter.chem.uoa.gr/pchem/lab/research.html Molecular Simulations & Statistical Mechanics research group] (Prof. Jannis Samios) National & Kapodistrian University of Athens, Chemistry Dept.
*[http://comse.chemeng.ntua.gr/dntpage.htm Computational Materials Science & Engineering Group] (Prof. Doros N. Theodorou) National Technical University of Athens, Chemical Engineering Dept.
*[http://lstm.chemeng.upatras.gr/ Laboratory of Statistical Mechanics & Macromolecules] (Assoc. Prof. Vlasis Mavrantzas) University of Patras, Chemical Engineering Dept.
*[http://users.auth.gr/~kkaratas/research.html Simulation of Polymeric Colloids and Solutions] (Assist. Prof. Konstantinos Karatasos) Aristotle University of Thessaloniki, Chemical Engineering Dept.
*[http://www.eie.gr/nhrf/institutes/tpci/cvs/cv-vegiri-en.html Institute of Theoretical & Physical Chemistry] (Dr Alice Vegiri) National Hellenic Research Foundation
*[http://www.uoi.gr/schools/chemistry/index.files/en/index.files/Page2116.htm Analytical Statistical Mechanical Theories] (Prof. Marios Kosmas) University of Ioannina, Chemistry Dept.
*[http://www.chem.uoi.gr/en/node/109/ Polymer Simulation Group] (Assist. Prof. Costas Vlahos) University of Ioannina, Chemistry Dept.

==Hungary==
*[http://www.chem.elte.hu/departments/elmkem/baranyai/index.htm András Baranyai] Eötvös Loránd University
*[http://www.chem.elte.hu/departments/kolloid/personnel/jp/ Pál Jedlovszky] Eötvös Loránd University
*[http://www.chem.elte.hu/departments/elmkem/toth/ Gergely Tóth] Eötvös University

==India==
*[http://www.iith.ac.in/~bhabani/ Bhabani S. Mallik, Computational Chemistry] Indian Institute of Technology Hyderabad
*[http://www.iitk.ac.in/phy/New01/phy_CMT.html Condensed Matter Theory Group] Indian Institute of Technology (Kanpur)
*[http://home.iitk.ac.in/~amalen/ Prof Amalendu Chandra] Indian Institute of Technology (Kanpur)
*[http://home.iitk.ac.in/~jayantks/ Jayant K Singh, Computational Nanoscience Laboratory] Indian Institute of Technology (Kanpur)
*[https://sites.google.com/site/upendranatarajan/ Prof Upendra Natarajan, Macromolecular Modeling & Simulation Lab] Indian Institute of Technology Madras (Chennai)
*[http://www.kaustubhrane.com/research/ Kaustubh Rane] Indian Institute of Technology (Gandhinagar)
*[http://www.physics.iitm.ac.in/%7Elabs/cfl/index.html Complex Fluids Laboratory] Indian Institute of Technology (Madras)
*[http://www.physics.iitm.ac.in/%7Elabs/dynamical/index.html Theoretical Physics Group] Indian Institute of Technology (Madras)
*[http://biotech.iitm.ac.in/Faculty/Sanjib_lab/index.html Computational Biophysics Group] Indian Institute of Technology (Madras)
*[http://web.iitd.ac.in/~charus/ Professor Charusita Chakravarty] Indian Institute of Technology (Delhi)
*[http://www.bhu.ac.in/science/faculty/Department_of_Physics_Dr_S_Singh.htm Dr. Shri Singh] Banaras Hindu University
*[http://www.physics.iisc.ernet.in/~maiti/ Prabal K. Maiti] Indian Institute of Science (Bangalore)
*[http://www.cfpegroup.net/ Complex fluids and Polymer Engineering Group] National Chemical Laboratory (Pune)

==Iran==
*[http://sharif.edu/~parsafar/parsafar.htm Theoretical and Computational Physical Chemistry Group] (Dir. Prof. Gholam Abbas Parsafar) Sharif University of Technology
*[http://softmatter.cscm.ir/index.htm Soft Condensed Matter Group] (Dir. Dr. M. Reza Ejtehadi) Sharif University of Technology
*[http://alum.sharif.ir/~mohsensadeghi/ Mohsen Sadeghi] Sharif University of Technology
*[http://chemeng.aut.ac.ir/autcms/people/verticalPagesAjax/professorHomePage.htm?url=hmodares&depurl=chemical-engineering&lang=fa&cid=21961 Prof. Hamid Modarress] Amirkabir University of technology (Tehran Polytechnic)
*[http://www.iust.ac.ir/page.php?slct_pg_id=8982&sid=15&slc_lang=en Thermodynamics Research Laboratory] (Dir. Farzaneh Feyzi) Iran University of Science and Technology
*[http://chemistry.iust.ac.ir/page.php?slct_pg_id=3696&sid=20&slc_lang=en Molecular Simulation Research Laboratory] (Dr. Seyed Majid Hashemianzadeh) Iran University of Science & Technology

==Ireland==
*[http://acam.ie/ ACAM (Atlantic Centre for Atomistic Modeling)]
==Israel==
*[http://www.ariehbennaim.com/ Prof. Arieh Ben-naim] Hebrew University of Jerusalem
*[http://www.fh.huji.ac.il/~viki/ Professor Victoria Buch] Hebrew University of Jerusalem
*[http://www.fh.huji.ac.il/~daniel/index.html Daniel Harries Group] Hebrew University of Jerusalem
*[http://www.fh.huji.ac.il/ Fritz Haber Center for Molecular Dynamics] Hebrew University of Jerusalem
*[http://phycomp.technion.ac.il/ Computational Physics Group] (Dir. Dr. Joan Adler) Israel Institute of Technology
*[http://www.weizmann.ac.il/fluids/Safran/ Physics of Soft Matter and Biomaterials: Theory] (Dir. Professor Samuel Safran) Weizmann Institute of Science
*[http://www.eng.tau.ac.il/~shokef/index.html Non-Equilibrium Statistical Mechanics of Soft Matter] (Dir. Yair Shokef) Tel-Aviv University

==Italy==
*[http://www2.fci.unibo.it/~bebo/z/index.html Claudio Zannoni home page] Università di Bologna
*[http://abaddon.phys.uniroma1.it/ GCI Computational Physics Group] (Dir. Giovanni Ciccotti) Universita’ di Roma La Sapienza
*[http://glass.phys.uniroma1.it/sciortino/index.html Francesco Sciortino] Universita’ di Roma La Sapienza
*[http://www.ictp.it/pages/research/cmsp.html CMSP - Condensed Matter and Statistical Physics at ICTP] Trieste
*[http://www.pv.infn.it/~romano/ Silvano Romano] Pavia
*[http://www.unive.it/nqcontent.cfm?a_id=36652&persona=000244 Domenico Gazzillo] Università Ca' Foscari Venezia
*[http://venus.unive.it/achille/Venus/Welcome.html Achille Giacometti] Università Ca' Foscari Venezia
*[http://www.sissa.it/sbp/web_2008/index.html Statistical and Biological Chemistry Sector] Scuola Internazionale Superiore di Studi Avanzati (SISSA)
*[http://ww2.unime.it/cdlfisica/magistrale/DoMag/GiPa/Giaq.htm Paolo Vittorio Giaquinta] Università degli Studi di Messina
*[http://www.math.rutgers.edu/~giovanni/ Giovanni Gallavotti] Universita' di Roma La Sapienza
*[http://www.mi.infm.it/g1/ Statistical physics: fluids, superfluids and phase transitions] (Dir. Luciano Reatto) Istituto Nazionale per la Fisica della Materia (CNR - INFM)
*[http://www.molnac.unisa.it/ MoLNaC: Modeling Lab for Nanostructures and Catalysis] Università di Salerno

==Japan==
*[http://theochem.chem.okayama-u.ac.jp/?lang=en Theoretical Chemistry Group] Okayama University
*[http://www.ifs.tohoku.ac.jp/tokuyama-lab/ Michio Tokuyama Laboratory] Tohoku University
*[http://www.px.tsukuba.ac.jp/home/tcm/miyazaki/miyazaki-E.html Miyazaki Group] University of Tsukuba
*[http://tanakalab.iis.u-tokyo.ac.jp/index.html Tanaka Lab] University of Tokyo

==Mexico==
*[http://abaco.izt.uam.mx/research/liquidos/ Física de Líquidos] Universidad Autónoma Metropolitana
*[http://abaco.izt.uam.mx/research/estadistica/ti.html Mecánica Estadística] Universidad Autónoma Metropolitana
*[http://quimica.izt.uam.mx/pag.php?id=jra Jose Alejandre] Universidad Autónoma Metropolitana
*[http://www.ifug.ugto.mx/Investigacion/MecanicaEstadistica.php Mecánica Estadística] Universidad de Guanajuato
*[http://www.iquimica.unam.mx/index.php/departamentos/fisicoquimica/158 Orest Pizio] Universidad Nacional Autónoma de México
*[http://xml.cie.unam.mx/xml/tc/ft/mlh/ Mariano López de Haro] Universidad Nacional Autónoma de México

==Netherlands==
*[http://www1.phys.uu.nl/scm/default.htm Soft Condensed Matter Group] Utrecht University
*[http://fcc.chem.uu.nl/peopleindex/henk/henk.htm Henk N.W. Lekkerkerker] Debye Research Institute, Utrecht University
*[http://molsim.chem.uva.nl/index.html Computational Chemistry Group] Van 't Hoff Institute for Molecular Sciences, University of Amsterdam
*[http://www.rug.nl/gbb/research/researchgroups/molecularDynamics/ Marrink's MD group] University of Groningen
*[http://www.msm.ctw.utwente.nl/ Multi-scale Mechanics Group (MSM)] (Prof. Dr. rer.-nat. Stefan Luding) University of Twente
*[http://www.amolf.nl/research/theory_of_biomolecular_matter/ Theory of Biomolecular Matter] (Dir. Prof. dr. Bela Mulder) FOM Institute for Atomic and Molecular Physics
*[http://www.acmm.nl/ Amsterdam Center for Multiscale Modeling (ACMM)]
*[http://delftpe.nl/Chairs/ETh Engineering Thermodynamics] (Dir. [http://homepage.tudelft.nl/v9k6y/ Prof.dr.ir. Thijs J.H. Vlugt]) Delft University of Technology

==Norway==
*[http://home.phys.ntnu.no/instdef/personale/hjemmesider/johan.hoye/index.html Johan Skule Høye] Norwegian University of Science and Technology (NTNU)
==Poland==
*[http://ichfit.ch.pwr.wroc.pl/?q=node/10 Molecular Modelling and Quantum Chemistry] Wrocław University of Technology
*[http://poczta.umcs.lublin.pl/zmpfch/index_en.html Department for the Modelling of Physico-Chemical Processes] Maria Curie-Skłodowska University
*[http://ichf.edu.pl/person/ciach.html Professor Alina Ciach] Instytut Chemii Fizycznej, Polskiej Akademii Nauk
*[http://th-www.if.uj.edu.pl/zfs/ Statistical Physics Division] (Dir. Prof. Lech Longa) Uniwersytet Jagielloński
*[http://www.ifmpan.poznan.pl/zp10/zp10_www.htm Nonlinear Dynamics and Computer Simulations] (Dir. Prof. Dr. Habil. K. W. Wojciechowski) Institute of Molecular Physics, Polish Academy of Sciences

==Portugal==
*[http://cftc.cii.fc.ul.pt/index.php Centro de Física Teórica e Computacional] Universidade de Lisboa
*[http://webpages.fc.ul.pt/~pffaisca/index.html Protein folding Simulation & Theory] (Dir. Dr. Patrícia Faísca) Universidade de Lisboa
*[http://sweet.ua.pt/jfmendes/net.html Complex Systems & Random Networks] Universidade de Aveiro
*[http://web.ist.utl.pt/jnlopes/zenunoi/Welcome.html José Nuno Canongia Lopes] Instituto Superior Técnico, Universidade de Lisboa
*[https://sites.google.com/site/fernandojalcruz/Home Fernando J.A.L. Cruz] New University of Lisbon

==Russia==
*[http://theor.jinr.ru/~kuzemsky/ Alexander L. Kuzemsky] Bogoliubov Laboratory of Theoretical Physics
*[http://www.ihed.ras.ru/norman Атомистическое моделирование и теория конденсированного состояния и неидеальной плазмы] (Dir. Норман Генри Эдгарович) Институт теплофизики экстремальных состояний

==Singapore==
*[http://www.ntu.edu.sg/home/r.ni Computational Soft Matter Group] (Dr. Ran Ni) Nanyang Technological University

==Slovenia==
*[http://softmatter.fmf.uni-lj.si/main.php Physics of Soft and Partially Ordered Matter: Theory and Simulation Group] (Dir. Professor Slobodan Žumer) Univerza v Ljubljani
==Spain==
*[http://www.smcm.iqfr.csic.es/ Statistical Mechanics & Condensed Matter] (Dir. Enrique Lomba García) Instituto de Química-Física "Rocasolano" (IQFR), CSIC
*[http://www.icmm.csic.es/Teoria/ Condensed Matter Theory] Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC
*[http://catalan.quim.ucm.es/ Statistical Thermodynamics of Molecular Fluids Group] (Dir. Carlos Vega) Universidad Complutense de Madrid
*[http://cacharro.quim.ucm.es/ Prof. J. L. F. Abascal] Universidad Complutense de Madrid
*[http://seneca.fis.ucm.es/ Group of Statistical Mechanics (GISC)] Universidad Complutense de Madrid
*[http://filico.dfa.uhu.es/ FILICO Physics of Complex Liquids Group] (Dir. Dr. Felipe J. Blas) Universidad de Huelva
*[http://gisc.uc3m.es/~cuesta/Science/scientific.html Scientific page of José A. Cuesta] Universidad Carlos III de Madrid
*[http://valbuena.fis.ucm.es/gisc/ Grupo Interdisciplinar de Sistemas Complejos] (GISC)
*[http://www.modelico.es/ MODELICO-CM] Modelling and Simulation of Complex Systems (Madrid)
*[http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/fluidos.html Investigación en física estadística de líquidos complejos y biofísica] Universidad Autónoma de Madrid
*[http://www.uam.es/personal_pdi/ciencias/dduque/ Daniel Duque] Universidad Autónoma de Madrid
*[http://www.uam.es/personal_pdi/ciencias/gnavascu/ Guillermo Navascués] Universidad Autónoma de Madrid
*[http://www.uam.es/personal_pdi/ciencias/evelasco/ Enrique Velasco] Universidad Autónoma de Madrid
*[http://www.uned.es/dpto-fisicoquimica/personas/luis.htm Luis M. Sesé Sánchez] Universidad Nacional de Educación a Distancia (UNED)
*[http://friedel.uned.es/index.html Simulation of Chain Molecules, Nanostructures and Polymers Group] (Dir. Juan J. Freire) Universidad Nacional de Educación a Distancia (UNED)
*[https://sites.google.com/site/pepespanol/home Pep Español] Universidad Nacional de Educación a Distancia (UNED)
*[http://oboe.quim.ucm.es/ Simulation of Chain Molecules] Universidad Complutense de Madrid
*[http://www.upo.es/depa/webdex/quimfis/slagara/slagara.htm Santiago Lago Aranda] Universidad Pablo De Olavide
*[http://www.upo.es/raspa/index.php Grupo de Materiales Nanoestructurados, Nanoestructuras, Aplicaciones Tecnologicas] (Dir. Dr. Sofia Calero) Universidad Pablo De Olavide
*[http://www.grupo.us.es/gmecest/ Group of Statistical Mechanics] University of Seville
*[http://www.icmab.es/molsim/ Lourdes F. Vega Molecular Simulation Group] Instituto de Ciencia de Materiales de Barcelona (ICMAB), CSIC
*[http://grupos.unican.es/GTFE/ Grupo de Termodinámica y Física Estadística] Universidad de Cantabria
*[http://www.ifca.unican.es/users/fises/index.html Statistical and Nonlinear Physics Group] Instituto de Física de Cantabria
*[http://simcon.upc.edu/ Computer Simulation in Condensed Matter Group SIMCON] Universitat Politècnica de Catalunya
*[http://www-fen.upc.es/cscmcs/index.html Complex Systems. Computer Simulation of Materials and Biological Systems] Universitat Politècnica de Catalunya
*[http://web.ffn.ub.es/node/6&id=1061 Grupo de Física Estadística] Universitat de Barcelona
*[http://complex.ffn.ub.es/ Physics of Complex Systems Group] Universitat de Barcelona
*[http://www.ffn.ub.es/gfranzese/Home.html Giancarlo Franzese’s Group] Universitat de Barcelona
*[http://www1.unex.es/fisteor/ Grupo de Física Estadística de la UEx (SPhinX)] University of Extremadura
*[http://www.ual.es/GruposInv/FQM-230/componentes/jcaballe.htm José Baldomero Caballero Moraleda] Universidad de Almería
*[http://www.ual.es/GruposInv/FQM-230/home_nestcape_e.htm Group of Complex Fluids] Universidad de Almería
*[http://ergodic.ugr.es/ Statistical Physics Group] University of Granada
*[http://www.etseq.urv.es/COMPLEX/index_cs.htm Complex Systems] (Dir.: Allan Mackie) Universitat Rovira i Virgili
*[http://grupo.us.es/gfqm205/index.htm Grupo de Física Estadística de Líquidos] Universidad de Sevilla
*[http://personal.us.es/enrome/index.htm José Manuel Romero Enrique] Universidad de Sevilla
*[http://zcam.bifi.es/index.php ZCAM] Zaragoza Scientific Center for Advanced Modeling
*[http://smmb.usc.sitew.com/ Soft Matter and Molecular Biophysics Group] Universidad de Santiago de Compostela
*[http://ifisc.uib-csic.es/~joan/ Joan Josep Cerdà‬] Institute for Cross-Disciplinary Physics and Complex Systems
*[http://www.bcamath.org/public_research/ctrl_research.php?accion=MBMS&vista=general Mathematical Biology & Molecular Simulation group] Basque Center for Applied Mathematics
*[http://rilopezruiz1.wordpress.com/ Ricardo López-Ruiz] Universidad de Zaragoza
*[http://nano-bio.ehu.es/users/alejandro Dr. Alejandro Perez Paz] European Theoretical Spectroscopy Facility

==Sweden==
*[http://folding.bmc.uu.se/ David van der Spoel] Uppsala University
*[http://xray.bmc.uu.se/~aqwww/ Åqvist group] Uppsala University
*[http://www.fos.su.se/page.php?pid=155&id=407 Alexander Lyubartsev] Stockholms universitet
*[http://www.nada.kth.se/~mik/ Mikhail Dzugutov] Royal Institute of Technology (KTH)
*[http://www2.chem.gu.se/~rkj/ Roland Kjellander] Göteborg University
*[http://www.physchem.lu.se/research/theo_work/ Theoretical work - Statistical mechanics] Lund University
*[http://www.chalmers.se/ee/SV/personal/nilsson-jacobi-martin Martin Nilsson Jacobi] Chalmers tekniska högskola

==Switzerland==
*[http://www.igc.ethz.ch/ The van Gunsteren group's home page] ETH Hönggerberg
*[http://www.csms.ethz.ch/index Computer Simulation of Molecular Systems] (Dir.: Dr P. H. Hünenberger) ETH Hönggerberg
*[http://www.rgp.ethz.ch/ Professor Michele Parrinello's Research Group] ETH Zurich (Swiss Federal Institute of Technology Zurich)
*[http://www.chemie.unibas.ch/~huber/index.html Prof. Dr. Hanspeter Huber] University of Basel
*[https://www.cecam.org/ CECAM] Centre Européen de Calcul Atomique et Moléculaire, Lausanne, Switzerland

==Taiwan==
*[http://www.phys.sinica.edu.tw/~polyphys/index.html Polymer Physics and Complex Fluids Group] (Dir. Yeng-Long Chen) Academia Sinica
==Turkey==
*[http://asp.selcuk.edu.tr/asp/personel/web/goster.asp?sicil=3292 Mustafa Koyuncu] Selçuk Üniversitesi
==Ukraine==
*[http://www.icmp.lviv.ua/en/content/department-statistical-theory-condensed-systems Department for Statistical Theory of Condensed Systems] (Dir.: Professor Mykhailo Pavlovych Kozlovskii) National Academy of Sciences of Ukraine
*[http://www.icmp.lviv.ua/en/content/department-theory-solutions Department for Theory of Solutions] (Dir.: Prof. Myroslav Holovko) National Academy of Sciences of Ukraine
*[http://www.icmp.lviv.ua/en/content/department-computer-simulations-many-particle-systems Department for Computer Simulations of Many-Particle Systems] (Dir.: Taras Bryk) National Academy of Sciences of Ukraine

==United Kingdom==
*[http://www.md-net.org.uk/ MD network]
*[http://www.dur.ac.uk/mark.wilson/ The Wilson Group] Durham University
*[http://cmt.dur.ac.uk/ Condensed Matter Theory] (Dir.: Professor Richard Abram) University of Durham
*[https://sites.google.com/site/kusumaatmaja/home Simulations of Soft Matter] (Dir.: Dr Halim Kusumaatmaja) University of Durham
*[http://www.shu.ac.uk/research/meri/mmg/ Materials Modelling group] Sheffield Hallam University
*[http://www2.warwick.ac.uk/fac/sci/physics/theory/research/simulation/ Molecular Simulation Group] (Dir.: Dr. M. Allen) University of Warwick
*[http://www2.warwick.ac.uk/fac/sci/chemistry/research/computationalchemistry/ Theory & Computational Chemistry @ Warwick Chemistry] University of Warwick
*[http://personalpages.manchester.ac.uk/staff/henchman/ Dr Richard Henchman] University of Manchester
*[http://theory.physics.manchester.ac.uk/~cssp/index.html Complex Systems and Statistical Physics Group] University of Manchester
*[http://www.ceas.manchester.ac.uk/research/groups/molecular-modelling/ Molecular Modelling, Simulation and Design] University of Manchester
*[http://www.sci-eng.mmu.ac.uk/facstaffdetails/mneal/default.htm Maureen P. Neal] Manchester Metropolitan University
*[http://molecularsystemsengineering.org/index.html Molecular Systems Engineerinhg] Imperial College London
*[http://www.imperial.ac.uk/chemical-engineering/research/research-themes/thermodynamics/ Multi-scale thermodynamics and molecular systems] Imperial College London
*[https://www.imperial.ac.uk/people/f.bresme Computational Chemical Physics] (Dir. Prof. Fernando Bresme) Imperial College London
*[https://www.imperial.ac.uk/people/n.quirke Prof. Nick Quirke] Imperial College London
*[https://www.csec.ed.ac.uk/ Center for Science at Extreme Conditions] University of Edinburgh
*[http://www.ph.ed.ac.uk/cmatter/ Condensed Matter Group] University of Edinburgh
*[http://www.molsim.chem.ed.ac.uk/ Molsim] (Dir. Prof. Philip J. Camp) University of Edinburgh
*[http://www.homepages.ed.ac.uk/msweatma/index_new.html Statistical mechanics in chemical engineering] (Dir. Dr. Martin Sweatman) University of Edinburgh
*[http://www.chem.ucl.ac.uk/people/catlow/ Richard Catlow FRS] University College London
*[http://www.chem.ucl.ac.uk/people/coveney/ Professor Peter V. Coveney] University College London
*[http://titus.phy.qub.ac.uk/ Atomistic Simulation Centre] Queen's University Belfast
*[http://www.ucl.ac.uk/msl Thomas Young Centre at UCL] University College London
*[http://www-theor.ch.cam.ac.uk/people/jphgroup/ Research group of Professor Hansen] Cambridge University
*[http://www.ch.cam.ac.uk/staff/df.html Professor Daan Frenkel] University of Cambridge
*[http://www-theor.ch.cam.ac.uk/people/sprikgroup/ Sprik Group] University of Cambridge
*[http://www-wales.ch.cam.ac.uk/ Wales group home page] University of Cambridge
*[http://www.bath.ac.uk/physics/research/theory/ Condensed Matter Theory] University of Bath
*[http://staff.bath.ac.uk/chsscp/ Computational Solid State Chemistry Group] University of Bath
*[http://www.irc.leeds.ac.uk/~phy6pdo/ Peter D. Olmsted] University of Leeds
*[http://www.cmns.leeds.ac.uk/SA/home.html Stefan Auer] University of Leeds
*[http://wheatley.chem.nottingham.ac.uk/ Dr. Richard Wheatley] University of Nottingham
*[http://www.strings.ph.qmul.ac.uk/~cmsmg/ Condensed Matter and Statistical Mechanics Group] (Dir.: Dr. Bob Jones) Queen Mary, University of London
*[http://www.orsi.sems.qmul.ac.uk/index.html Mario Orsi Group Molecular Dynamics Computer Simulation] Queen Mary University of London
*[http://www-thphys.physics.ox.ac.uk/user/ArdLouis/ Ard Louis research group] University of Oxford
*[http://physchem.ox.ac.uk/%7Edoye/index.html Jonathan Doye's Research Group] University of Oxford
*[http://www-thphys.physics.ox.ac.uk/user/JuliaYeomans/ Julia Yeomans' research group] University of Oxford
*[http://sbcb.bioch.ox.ac.uk/ Structural Bioinformatics and Computational Biochemistry] (Dir.: Prof. Mark S. P. Sansom) University of Oxford
*[http://www-thphys.physics.ox.ac.uk/user/SoftBio/ Theory of Soft and Biological Matter] University of Oxford
*[http://www.chm.bris.ac.uk/pt/jeroen/jsvdhome.html Jeroen van Duijneveldt's research group] University of Bristol
*[http://www.umi.surrey.ac.uk/research/scm Soft Condensed Matter Physics Group] University of Surrey
*[http://www.chm.bris.ac.uk/pt/allan/Research/ Computational Materials Chemistry] (Dir.: Professor Neil L. Allan) University of Bristol
*[http://www.stp.dias.ie/~dorlas/ Professor Teunis C. Dorlas] Dublin Institute for Advanced Studies
*[http://www.york.ac.uk/chemistry/staff/academic/a-c/mbates/ Dr Martin Bates] University of York
*[http://www.dur.ac.uk/physics/staff/profiles/?id=6691 Professor Tom McLeish] Durham University
*[http://www.kcl.ac.uk/nms/depts/mathematics/research/disorderedsys/index.aspx Disordered Systems Group] (Dir. Professor Peter Sollich) King's College London
*[http://www.shef.ac.uk/materials/staff/kptravis.html Dr Karl P. Travis] University of Sheffield
*[http://www.ma.hw.ac.uk/~oliver/ Professor Oliver Penrose] Heriot-Watt University
*[http://www.ccp5.ac.uk/ Collaborative Computational Project 5 - The Computer Simulation of Condensed Phases]
*[http://www.uwethiele.de/ Uwe Thiele] Loughborough University
*[http://www.soton.ac.uk/~chemphys/jessex/index.html Prof. J. W. Essex Research Group] University of Southampton
*[http://www2.le.ac.uk/departments/mathematics/extranet/staff-material/staff-profiles/rld8 Ruslan L. Davidchack] University of Leicester
*[http://physchem.ox.ac.uk/~mano/ Manolopoulos Group] University of Oxford
*[http://seis.bris.ac.uk/~chysh/index.html Scott Habershon] University of Bristol
*[http://www.marcusbannerman.co.uk/index.php/home.html Marcus Bannerman] University of Aberdeen
*[http://azsoftmatter.wordpress.com Prof A V Zvelindovsky's Computational Physics Group] University of Central Lancashire
*[http://kac.maths.ed.ac.uk/~bl/index.php Ben Leimkuhler] University of Edinburgh
*[http://sergeylishchuk.getforge.io/ Sergey Lishchuk] University of Leicester (Honorary Visiting Fellow)

== United States of America ==
*[http://faculty.ucmerced.edu/lhirst/index.html The Hirst Group] University of California, Merced
*[http://www.ecs.umass.edu/che/NSF_WWW/ Nanoscale Interdisciplinary Research Team (NIRT)] University of Massachusetts Amherst and University of Delaware
*[http://www.temple.edu/cst/icms/ Institute for Computational Molecular Science] (Dir. Michael L. Klein) Temple University
*[http://www2.matse.psu.edu/colinagroup/index.shtml Computational Biophysics and Soft Materials research group] (Dir. Dr. Coray Colina) Pennsylvania State University
*[http://www.physics.upenn.edu/liugroup/index.html Liu Research Group] University of Pennsylvania
*[http://www.physics.upenn.edu/people/t.lubensky.html Tom C. Lubensky] University of Pennsylvania
*[http://chumba.che.ncsu.edu/ Keith E. Gubbins' Research Group] North Carolina State University
*[http://turbo.che.ncsu.edu/index.html Carol K. Hall's Research Group] North Carolina State University
*[http://www.physics.ncsu.edu/people/faculty_lado.php Fred Lado] North Carolina State University
*[http://dl9s6.chem.unc.edu/ Polymer Theory Group] (Dir.: Michael Rubinstein) University of North Carolina at Chapel Hill
*[http://www.che.vanderbilt.edu/cummings1.htm Peter T. Cummings] Vanderbilt University and Oak Ridge National Laboratory
*[http://people.vanderbilt.edu/~c.mccabe/ McCabe Group] Vanderbilt University
*[http://www.cbe.buffalo.edu/kofke.htm David A. Kofke] University at Buffalo
*[http://www.chemical.buffalo.edu/ Errington Research Group] University at Buffalo
*[http://www.chem.sunysb.edu/faculty/stell.shtml George Stell] Stony Brook University
*[http://inka.mssm.edu/~mezei/ Mihaly Mezei] Mount Sinai School of Medicine, New York
*[http://pablonet.princeton.edu/ Pablo Gaston Debenedetti Group] Princeton University
*[http://cherrypit.princeton.edu/index.html Complex Materials Theory Group] (Dir.: Salvatore Torquato) Princeton University
*[http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage] Princeton University
*[http://www.princeton.edu/~cargroup/ The Car Group] (Dir. Dr. Roberto Car) Princeton University
*[http://polymer.bu.edu/hes/ H. Eugene Stanley] Boston University
*[http://physics.bu.edu/people/show/161 Nicolas Giovambattista] Boston University
*[http://spider.pas.rochester.edu/mainFrame/people/pages/Shapir_Yonathan.html Yonathan Shapir] University of Rochester
*[http://bly.colorado.edu/index.html Liquid Crystal Physics Group] (Dir.: Noel Clark) University of Colorado at Boulder
*[http://www.columbia.edu/cu/chemistry/groups/berne/ Berne Group] Columbia University in the City of New York
*[http://www.columbia.edu/cu/chemistry/groups/cacciuto/index.html Cacciuto Group] Columbia University in the City of New York
*[http://homepages.nyu.edu/~mt33/ Prof. Mark E. Tuckerman] New York University
*[http://people.chem.byu.edu/doug Douglas J. Henderson] Brigham Young University
*[http://www.chem.umn.edu/groups/siepmann/index.html Siepmann Group] University of Minnesota
*[http://www.engr.wisc.edu/groups/mtsm/ Molecular Thermodynamics and Statistical Mechanics Research Group] (Dir.: Juan J. de Pablo) University of Wisconsin-Madison
*[http://www.chem.wisc.edu/~skinner/ The Skinner Group] University of Wisconsin-Madison
*[http://ising.phys.cwru.edu/ Soft Condensed Matter Theory Group of Professor Philip Taylor] Case Western Reserve University
*[http://liq-xtal.cwru.edu/ Case Liquid Crystal and Complex Fluids Group] (Dir.: Charles Rosenblatt) Case Western Reserve University
*[http://www.cchem.berkeley.edu/jmpgrp/index.htm John M. Prausnitz] University of California, Berkeley
*[http://cheme.berkeley.edu/people/faculty/smit/smit.html Berend Smit] University of California Berkeley
*[http://gold.cchem.berkeley.edu/The_Chandler_Group/Home.html The Chandler Group] University of California, Berkeley
*[http://europa.chem.uga.edu/ Allinger's Molecular Mechanics Research Lab] University of Georgia
*[http://www.csp.uga.edu/ Center for Simulational Physics] (Dir. Prof. David Landau) University of Georgia
*[http://zarbi.chem.yale.edu/ William L. Jorgensen Research Group] Yale University
*[http://www.inl.gov/cams/ Center for Advanced Modeling and Simulation] Idaho National Laboratory
*[http://www.mwdeem.rice.edu/djearl/index.html David J. Earl group] University of Pittsburgh
*[http://www.pitt.edu/~jordan/index.html Ken Jordan Theoretical and Computational Chemistry] University of Pittsburgh
*[http://www.wag.caltech.edu/ Materials and Process Simulation Center] (Dir.: Dr. William A. Goddard III) California Institute of Technology
*[http://dasher.wustl.edu/ Jay Ponder Lab] Washington University School of Medicine
*[http://www.chemistry.wustl.edu/~gelb/ Lev David Gelb Research Group] Washington University in St. Louis
*[http://www.glue.umd.edu/~xpectnil/ Michael E. Fisher] University of Maryland
*[http://www.glue.umd.edu/~jdw/ John D. Weeks] University of Maryland
*[http://www.mesothermal.umd.edu/index.html Mesoscopic Fluctuations and Critical Phenomena] (Professors Mikhail A. Anisimov and Jan V. Sengers) University of Maryland
*[http://www.chem.umd.edu/research/facultyprofiles/christopherjarzynski Professor Christopher Jarzynski] University of Maryland
*[https://guenzalab.uoregon.edu The Guenza Lab] University of Oregon
*[http://www.chem.wisc.edu/~yethiraj/ The Yethiraj group] University of Wisconsin
*[http://www.ksu.edu/chem/people/faculty/smith.html Dr. Paul E. Smith] Kansas State University
*[http://www.chem.unl.edu/faculty/eachfaculty/zeng.shtml Xiao Cheng Zeng] University of Nebraska-Lincoln
*[http://www.chm.colostate.edu/bl/ Branka M. Ladanyi] Colorado State University
*[http://www.engr.ucr.edu/~jwu/ Jianzhong Wu] University of California, Riverside
*[http://tigger.uic.edu/~mansoori/TRL_html Thermodynamics Research Laboratory] (Dir.: Dr. G. Ali Mansoori) University of Illinois at Chicago
*[http://www.ks.uiuc.edu/ Theoretical and Computational Biophysics Group] (Dir. Klaus Schulten) University of Illinois at Urbana-Champaign
*[http://www.chem.cornell.edu/faculty/index.asp?fac=45 Professor Benjamin Widom] Cornell University
*[https://engineering.purdue.edu/ChE/People/ptProfile?id=11551 David S. Corti] Purdue University
*[http://www.chem.purdue.edu/bendor/ Ben-Amotz Research Group] Purdue University
*[http://boltzmann.rockefeller.edu/ E. G. D. Cohen Laboratory] The Rockefeller University
*[http://www.phys.washington.edu/users/thouless/cmt.html Condensed Matter Theory group] University of Washington
*[http://www.math.rutgers.edu/~lebowitz/ Joel L. Lebowitz] Rutgers University
*[http://www.physics.rutgers.edu/cmt/group-cmt.html Theoretical Condensed Matter Physics] Rutgers University
*[http://www.science.duq.edu/faculty/talbot.html Julian Talbot] Duquesne University
*[http://www.coecs.ou.edu/lllee/www/leeCPP.html Lloyd L. Lee] California State University
*[http://www.public.asu.edu/~caangell/ C. Austen Angell] Arizona State University
*[http://www.ruf.rice.edu/~saft/ Walter G. Chapman] Rice University
*[http://www.dartmouth.edu/~chem/faculty/JEGL.html Prof. Jane E. G. Lipson] Dartmouth College
*[http://thglab.berkeley.edu/ Teresa Head-Gordon's Lab] University of California, Berkeley
*[http://www.chm.tcu.edu/faculty/huckaby/ Dale A. Huckaby] Texas Christian University
*[http://research.che.tamu.edu/groups/Cagin/index-1.html Laboratory of Computational Engineering of Nanomaterials] (Dir.: Tahir Cagin) Texas A & M University
*[http://www.engin.umich.edu/dept/che/research/glotzer/index.html Glotzer group] University of Michigan
*[http://www.nd.edu/~gezelter/Main/ Gezelter Lab] University of Notre Dame
*[http://www.nd.edu/~ed/ Edward J. Maginn Group] University of Notre Dame
*[http://chemistry.uchicago.edu/faculty/faculty/person/member/gregory-a-voth.html Gregory A. Voth] University of Chicago
*[http://www2.chem.utah.edu/molinero/index.html Molinero Research Group] (Principal Investigator: [http://www.chem.utah.edu/directory/molinero.php Valeria Molinero]) University of Utah
*[http://williamhoover.info/ Herr Professor Doctor William Graham Hoover] University of California, Davis
*[http://www.chms.ucdavis.edu/research/web/faller/ Roland Faller Soft Condensed Matter Simulations] University of California, Davis
*[http://www.egr.msu.edu/~priezjev/ Nikolai Priezjev] Michigan State University
*[http://chemistry.uchicago.edu/fac/rice.shtml Prof. Stuart A. Rice] University of Chicago
*[http://berrygroup.uchicago.edu/ R. Stephen Berry Research Group] University of Chicago
*[http://soft-materials.scripts.mit.edu/www/index.shtml Laboratory for Theoretical Soft Materials] (Dir. Alfredo Alexander-Katz) Massachusetts Institute of Technology
*[http://web.mit.edu/doylegroup Patrick Doyle Research Group] Massachusetts Institute of Technology
*[http://www.physics.nyu.edu/~pc86/index.html Chaikinlab] (Dir. Paul Chaikin) New York University
*[http://www.chemeng.ucla.edu/people/faculty/gerassimos-orkoulas Gerassimos Orkoulas] University of California, Los Angeles
*[http://www.chem.missouri.edu/thompson/ Donald L. Thompson's Theoretical Chemistry Research Group] University of Missouri - Columbia
*[http://www.chemistry.oregonstate.edu/evans.html Glenn T. Evans] Oregon State University
*[http://www.chem.duke.edu/labs/charbonneau/ Charbonneau Research Group] Duke University
*[http://www.chem.uno.edu/ChemistryDepartmentfolder/Rick.html Steven W. Rick] University of New Orleans
*[http://insti.physics.sunysb.edu/physics/forms/profilesearch.cgi?lastname=mccoy Barry M. McCoy] Stony Brook University
*[http://www.brown.edu/Departments/Physics/people/facultypage.php?id=1106970110 Prof. Jimmie Doll] Brown University
*[http://www.chm.uri.edu/index.php?dest=display_abstract&button=&topic=&email=dfreeman&from=index.php&back=Home David Freeman] University of Rhode Island
*[http://che.engin.umich.edu/people/ziff.html Robert M. Ziff] University of Michigan
*[http://www.jhu.edu/chembe/research/research-thermo.html Molecular Thermodynamics] Johns Hopkins University
*[http://www.fingo.org/wang/index.html Zun-Jing Wang] Carnegie Mellon University
*[http://potoff1.eng.wayne.edu/ Potoff Research Group] Wayne State University
*[http://faculty.virginia.edu/shirtsgroup/index.php Shirts Research Group] (Dir. Michael Shirts) University of Virginia
*[http://www.ecs.umass.edu/~monson/ Peter Monson's Research Group] University of Massachusetts Amherst
*[http://bmb.utmb.edu/pettitt/ Pettitt Research Lab] ([http://bmb.utmb.edu/pettitt/group/pettitt/ Prof. B. Montgomery Pettitt]) University of Texas Medical Branch
*[https://www.ameslab.gov/dmse/trvsst Alejandro Travesset] Ames Laboratory
*[http://www.chemistry.emory.edu/faculty/kindt/index.html Kindt Research Group] (Dir.: [http://www.chemistry.emory.edu/faculty/kindt/about.htm James T. Kindt]) Emory University

[[category: Miscellaneous]]