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Phys Rev Lett. 2009 Nov 6;103(19):190601. Epub 2009 Nov 5.

Quantum thermal bath for molecular dynamics simulation.

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Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Ecole Centrale Paris, F-92295 Châtenay-Malabry, France.


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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