Quantum Thermal Bath for Molecular Dynamics Simulation

被引：151

作者：

Dammak, Hichem ^{[1
]}

Chalopin, Yann ^{[2
]}

Laroche, Marine ^{[3
]}

Hayoun, Marc ^{[4
]}

Greffet, Jean-Jacques ^{[3
]}

机构：

[1] Ecole Cent Paris, CNRS, UMR 8580, Lab Struct Proprietes & Modelisat Solides, F-92295 Chatenay Malabry, France

[2] Ecole Cent Paris, CNRS, UPR 288, Lab Energet Mol & Macroscop, F-92295 Chatenay Malabry, France

[3] Univ Paris Sud, CNRS, Inst Opt, Lab Charles Fabry, F-91127 Palaiseau, France

[4] Ecole Polytech, CNRS, CEA, Lab Solides Irradies,DSM, F-91128 Palaiseau, France

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 19期

关键词：

HELIUM; STATE;

D O I：

10.1103/PhysRevLett.103.190601

中图分类号：

O4 [物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

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.

引用

页数：4

共 26 条

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ANHARMONICITY OF 3 MINERALS AT HIGH-TEMPERATURE - FORSTERITE, FAYALITE, AND PERICLASE [J].