Quantum thermal bath for molecular dynamics simulation

Hichem Dammak; Yann Chalopin; Marine Laroche; Marc Hayoun; Jean-Jacques Greffet

Quantum thermal bath for molecular dynamics simulation

Hichem Dammak ¹ Yann Chalopin ² Marine Laroche ³ Marc Hayoun ⁴ Jean-Jacques Greffet ³

1 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides

2 EM2C - Laboratoire d'Énergétique Moléculaire et Macroscopique, Combustion

3 Laboratoire Charles Fabry de l'Institut d'Optique / Naphel

LCFIO - Laboratoire Charles Fabry de l'Institut d'Optique

4 LSI - Laboratoire des Solides Irradiés

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.

Document type :

Journal articles

Domain :

Physics [physics] / Physics [physics] / Optics [physics.optics]

Complete list of metadatas

Cited literature [16 references] Display Hide Download

https://hal-iogs.archives-ouvertes.fr/hal-00574370
Contributor : Henri Benisty <>
Submitted on : Tuesday, December 15, 2015 - 1:59:12 PM
Last modification on : Wednesday, April 17, 2019 - 3:44:19 PM
Long-term archiving on : Wednesday, March 16, 2016 - 1:20:48 PM

00574370.pdf

Publisher files allowed on an open archive

Quantum thermal bath for molecular dynamics simulation

File

Identifiers

Collections

Citation

Export

Metrics

485

451

Contact

Quantum thermal bath for molecular dynamics simulation

File

Identifiers

Collections

Citation

Export

Share

Metrics

485

451

Contact