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Stochastic molecular dynamics in simulations of metalloid impurities in metals
Author(s) -
Fuks David,
Dorfman Simon,
Mundim Kleber C.,
Ellis Donald E.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1533
Subject(s) - metalloid , molecular dynamics , impurity , statistical physics , stochastic dynamics , statistical mechanics , physics , thermodynamics , chemistry , computational chemistry , materials science , quantum mechanics , metal , metallurgy
A hybrid approach is described, which combines stochastic classical molecular dynamics and first‐principles density functional theory to model the atomic structure and properties of large solid‐state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001