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
4 LSI - Laboratoire des Solides Irradiés

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.

Domains: Optics [physics.optics]

Hichem Dammak, Yann Chalopin, Marine Laroche, Marc Hayoun, Jean-Jacques Greffet. Quantum thermal bath for molecular dynamics simulation. Physical Review Letters, 2009, 103 (19), pp.190601. ⟨10.1103/PhysRevLett.103.190601⟩. ⟨hal-00574370⟩