Journal
APPLIED SCIENCES-BASEL
Volume 12, Issue 3, Pages -Publisher
MDPI
DOI: 10.3390/app12031139
Keywords
molecular dynamics simulations; anisotropic barostats; stochastic algorithms; stress tensor
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In this study, the equations of motion for a fully anisotropic barostat are developed and implemented, and validated through testing on different materials. The algorithm, with a single parameter controlling the relaxation time of the volume, exhibits exponential decay of correlation functions and can be applied effectively to a wide range of 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.
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