Advanced Thermostats for Molecular Dynamics

Authors

  • Roumen Tsekov Department of Physical Chemistry, Faculty of Chemistry and Pharmacy, Sofia University “St. Kliment Ohridski”, Bulgaria

DOI:

https://doi.org/10.7546/CRABS.2023.09.04

Keywords:

molecular dynamics, thermostat, entropy production

Abstract

Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in detail, the bath anisotropy and nonuniformity are described via the relevant friction tensor. The developed model reflects properly the relativistic dynamics of the subsystem evolution as well as the nonlinear friction, which can occur for fast particles with large momenta at elevated temperature.

Author Biography

Roumen Tsekov, Department of Physical Chemistry, Faculty of Chemistry and Pharmacy, Sofia University “St. Kliment Ohridski”, Bulgaria

Mailing Address:
Department of Physical Chemistry,
Faculty of Chemistry and Pharmacy,
Sofia University “St. Kliment Ohridski”
1 James Bourchier Blvd
1164 Sofia, Bulgaria

E-mail: Tsekov@chem.uni-sofia.bg

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Published

01-10-2023

How to Cite

[1]
R. Tsekov, “Advanced Thermostats for Molecular Dynamics”, C. R. Acad. Bulg. Sci. , vol. 76, no. 9, pp. 1343–1349, Oct. 2023.

Issue

Vol. 76 No. 9 (2023)

Section

Chemistry

License

Copyright (c) 2023 Proceedings of the Bulgarian Academy of Sciences

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