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



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