Portable implementation of a quantum thermal bath for molecular dynamics simulations

DOI10.1007/S10955-011-0193-ZzbMATH Open1227.82004arXiv1103.6108OpenAlexW2105839266MaRDI QIDQ644937FDOQ644937

Authors: Jean-Louis Barrat, David Rodney 

Publication date: 7 November 2011

Published in: Journal of Statistical Physics (Search for Journal in Brave)

Abstract: Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations in condensed systems at low temperature could be simulated by running molecular dynamics simulations in the presence of a colored noise with an appropriate power spectral density. In the present contribution, we show how this method can be implemented in a flexible manner and at a low computational cost by synthesizing the corresponding noise 'on the fly'. The proposed algorithm is tested for a simple harmonic chain as well as for a more realistic model of aluminium crystal. The energy and Debye-Waller factor are shown to be in good agreement with those obtained from harmonic approximations based on the phonon spectrum of the systems. The limitations of the method associated with anharmonic effects are also briefly discussed. Some perspectives for disordered materials and heat transfer are considered.

Full work available at URL: https://arxiv.org/abs/1103.6108

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zbMATH Keywords

molecular dynamicsthermostats

Mathematics Subject Classification ID

Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21)

Cites Work

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Cited In (3)

• A phonon heat bath approach for the atomistic and multiscale simulation of solids
• Treatment of quantum zero-point energy constraint in simulations of molecular dynamics
• Quantum dynamics in classical thermal baths

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