| 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 |
|