Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
نویسندگان
چکیده
منابع مشابه
Stochastic Classical Molecular Dynamics Coupled to Functional Density Theory: Applications to Large Molecular Systems
A hybrid approach is described, which combines stochastic classical molecular dynamics and rst 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 appli...
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ژورنال
عنوان ژورنال: Brazilian Journal of Physics
سال: 1999
ISSN: 0103-9733
DOI: 10.1590/s0103-97331999000100018