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 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.
Dammak
Hichem
H
Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Ecole Centrale Paris, F-92295 Châtenay-Malabry, France. hichem.dammak@ecp.fr
Chalopin
Yann
Y
Laroche
Marine
M
Hayoun
Marc
M
Greffet
Jean-Jacques
JJ