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https://repositorio.ufba.br/handle/ri/6976
metadata.dc.type: | Artigo de Periódico |
Título : | Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems |
Otros títulos : | Brazilian Journal of Physics |
Autor : | Mundim, Kleber Carlos Ellis, D. E. |
metadata.dc.creator: | Mundim, Kleber Carlos Ellis, D. E. |
Resumen : | 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 |
Fecha de publicación : | 1999 |
Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
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__www.scielo.br_pdf_bjp_v29n1_mundim.pdf | 454,03 kB | Adobe PDF | Visualizar/Abrir |
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