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http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/2552| Title: | Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems |
| Issue Date: | 30-May-2013 |
| Publisher: | Sociedade Brasileira de Física |
| 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. |
| URI: | http://koha.mediu.edu.my:8181/jspui/handle/123456789/2552 |
| Other Identifiers: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000100018 http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=1&spage=199 |
| Appears in Collections: | Physics and Astronomy |
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