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DC Field | Value | Language |
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dc.creator | Mundim K. C. | - |
dc.creator | Ellis D. E. | - |
dc.date | 1999 | - |
dc.date.accessioned | 2013-05-29T22:54:19Z | - |
dc.date.available | 2013-05-29T22:54:19Z | - |
dc.date.issued | 2013-05-30 | - |
dc.identifier | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000100018 | - |
dc.identifier | http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=1&spage=199 | - |
dc.identifier.uri | http://koha.mediu.edu.my:8181/jspui/handle/123456789/2552 | - |
dc.description | 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. | - |
dc.publisher | Sociedade Brasileira de Física | - |
dc.source | Brazilian Journal of Physics | - |
dc.title | Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems | - |
Appears in Collections: | Physics and Astronomy |
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