Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/111193
Title: azTotMD 2.0: Molecular Dynamics with the Radiative Thermostat and Temperature-Dependent Force Field (CUDA Version)
Authors: Raskovalov, A.
Surkov, P.
Issue Date: 2022
Publisher: Elsevier B.V.
Elsevier BV
Citation: Raskovalov A. azTotMD 2.0: Molecular Dynamics with the Radiative Thermostat and Temperature-Dependent Force Field (CUDA Version) / A. Raskovalov, P. Surkov // SoftwareX. — 2022. — Vol. 17. — 100995.
Abstract: azTotMD 2.0 is a parallel molecular dynamics program which includes both conventional algorithms and a novel “radiative” thermostat and a temperature-dependent force field. The radiative thermostat is based on the black-body radiation law and acts like virtual adsorption and radiation of photons. The thermostat algorithm has complexity of O(N), it can accelerate and decelerate atoms and this action over time leads to a Maxwell-like distribution of velocities. The temperature-dependent pair potential includes atomic radii, which are functions of the thermal excitation of atoms. The combination of the radiative thermostat and the potential allows to reproduce many phenomena such as phase transitions, thermal expansion, defect formation, surface tension, vapor saturation, glass formation and devitrification. © 2022 The Author(s).
Keywords: MOLECULAR DYNAMICS
NON-CONSTANT FORCE FIELD
RADIATIVE THERMOSTAT
TEMPERATURE-DEPENDENT FORCE FIELD
ATOMS
COMPUTATIONAL COMPLEXITY
THERMAL EXPANSION
THERMOSTATS
CONSTANT FORCE
CONVENTIONAL ALGORITHMS
DYNAMIC PROGRAMS
FORCEFIELDS
NON-CONSTANT FORCE FIELD
PARALLEL MOLECULAR DYNAMICS
RADIATIVE THERMOSTAT
TEMPERATURE DEPENDENT
URI: http://elar.urfu.ru/handle/10995/111193
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85123827653
WOS ID: 000769008600050
PURE ID: 29563016
ISSN: 2352-7110
DOI: 10.1016/j.softx.2020.100995
metadata.dc.description.sponsorship: The reported study was funded by RFBR, Russia, project number 20-03-00897.
Appears in Collections:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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