TY - JOUR
T1 - Stochastic classical molecular dynamics coupled to functional density theory
T2 - Applications to large molecular systems
AU - Mundim, K. C.
AU - Ellis, D. E.
N1 - Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 1999/3
Y1 - 1999/3
N2 - A hybrid approach is described, which combines stochastic classical molecular dynamics and first principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions.
AB - A hybrid approach is described, which combines stochastic classical molecular dynamics and first principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions.
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U2 - 10.1590/S0103-97331999000100018
DO - 10.1590/S0103-97331999000100018
M3 - Article
AN - SCOPUS:0033242943
VL - 29
SP - 199
EP - 214
JO - Brazilian Journal of Physics
JF - Brazilian Journal of Physics
SN - 0103-9733
IS - 1
ER -