Quantum thermal bath for molecular dynamics simulation.
Phys Rev Lett
; 103(19): 190601, 2009 Nov 06.
Article
em En
| MEDLINE
| ID: mdl-20365913
ABSTRACT
Molecular dynamics (MD) is a numerical simulation technique based on classical mechanics. It has been taken for granted that its use is limited to a large temperature regime where classical statistics is valid. To overcome this limitation, the authors introduce in a universal way a quantum thermal bath that accounts for quantum statistics while using standard MD. The efficiency of the new technique is illustrated by reproducing several experimental data at low temperatures in a regime where quantum statistical effects cannot be neglected.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Rev Lett
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
França