Quantum thermal bath for molecular dynamics simulation

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 b...

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Bibliographic Details
Published in:Physical review letters 2009-11, Vol.103 (19), p.190601-190601, Article 190601
Main Authors: Dammak, Hichem, Chalopin, Yann, Laroche, Marine, Hayoun, Marc, Greffet, Jean-Jacques
Format: Article
Language:English
Subjects:
Optics
Physics
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Summary: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.103.190601