title: Quantum thermal bath for molecular dynamics simulation.
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.
authors.affiliation: Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Ecole Centrale Paris, F-92295 Châtenay-Malabry, France. hichem.dammak@ecp.fr
authors.forename: Hichem
authors.initials: H
authors.lastname: Dammak
authors.forename: Yann
authors.initials: Y
authors.lastname: Chalopin
authors.forename: Marine
authors.initials: M
authors.lastname: Laroche
authors.forename: Marc
authors.initials: M
authors.lastname: Hayoun
authors.forename: Jean-Jacques
authors.initials: JJ
authors.lastname: Greffet