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Article

Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling

1
Department of Physics, Trento University, Via Sommarive 14, 38123 Povo, Italy
2
Physics Area, Scuola Internazionale Superiore di Studi Avanzati, SISSA, Via Bonomea 265, 34136 Trieste, Italy
3
School of Molecular and Life Sciences, Curtin Institute for Computation and The Institute for Geoscience Research (TIGeR), Curtin University, P.O. Box U1987, Perth, WA 6845, Australia
*
Author to whom correspondence should be addressed.
Academic Editor: Alessandro Sergi
Appl. Sci. 2022, 12(3), 1139; https://doi.org/10.3390/app12031139
Received: 6 December 2021 / Revised: 13 January 2022 / Accepted: 14 January 2022 / Published: 21 January 2022
(This article belongs to the Special Issue Computer Simulation of Quantum and Classical Systems)
Molecular dynamics simulations of solids are often performed using anisotropic barostats that allow the shape and volume of the periodic cell to change during the simulation. Most existing schemes are based on a second-order differential equation that might lead to undesired oscillatory behaviors and should not be used in the equilibration phase. We recently introduced stochastic cell rescaling, a first-order stochastic barostat that can be used for both the equilibration and production phases. Only the isotropic and semi-isotropic variants have been formulated and implemented so far. In this paper, we develop and implement the equations of motion of the fully anisotropic variant and test them on Lennard-Jones solids, ice, gypsum, and gold. The algorithm has a single parameter that controls the relaxation time of the volume, results in the exponential decay of correlation functions, and can be effectively applied to a wide range of systems. View Full-Text
Keywords: molecular dynamics simulations; anisotropic barostats; stochastic algorithms; stress tensor molecular dynamics simulations; anisotropic barostats; stochastic algorithms; stress tensor
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MDPI and ACS Style

Del Tatto, V.; Raiteri, P.; Bernetti, M.; Bussi, G. Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling. Appl. Sci. 2022, 12, 1139. https://doi.org/10.3390/app12031139

AMA Style

Del Tatto V, Raiteri P, Bernetti M, Bussi G. Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling. Applied Sciences. 2022; 12(3):1139. https://doi.org/10.3390/app12031139

Chicago/Turabian Style

Del Tatto, Vittorio, Paolo Raiteri, Mattia Bernetti, and Giovanni Bussi. 2022. "Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling" Applied Sciences 12, no. 3: 1139. https://doi.org/10.3390/app12031139

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