Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems

Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/2552

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DC Field	Value	Language
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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