Quantum thermal bath for molecular dynamics simulation - Institut d'Optique Graduate School Access content directly
Journal Articles Physical Review Letters Year : 2009

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.
Fichier principal
Vignette du fichier
00574370.pdf (337.9 Ko) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

hal-00574370 , version 1 (15-12-2015)



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⟩
380 View
649 Download



Gmail Facebook X LinkedIn More