Please use this identifier to cite or link to this item:
https://repositorio.ufba.br/handle/ri/6976
metadata.dc.type: | Artigo de Periódico |
Title: | Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems |
Other Titles: | Brazilian Journal of Physics |
Authors: | Mundim, Kleber Carlos Ellis, D. E. |
metadata.dc.creator: | Mundim, Kleber Carlos Ellis, D. E. |
Abstract: | 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 applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions. |
URI: | http://www.repositorio.ufba.br/ri/handle/ri/6976 |
Issue Date: | 1999 |
Appears in Collections: | Artigo Publicado em Periódico (FIS) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
__www.scielo.br_pdf_bjp_v29n1_mundim.pdf | 454,03 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.