caa a22 4500 445391162 CHVBK 20180317143047.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1007/s10955-011-0193-z doi (NATIONALLICENCE)springer-10.1007/s10955-011-0193-z Portable Implementation of a Quantum Thermal Bath for Molecular Dynamics Simulations [Elektronische Daten] [Jean-Louis Barrat, David Rodney] Recently, Dammak and coworkers (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. Springer Science+Business Media, LLC, 2011 Molecular dynamics nationallicence Thermostats nationallicence Barrat Jean-Louis Laboratory for Interdisciplinary Physics, UMR 5588, Université Grenoble 1 and CNRS, 38402, Saint Martin d'Hères, France aut Rodney David SIMaP, Grenoble INP, UJF, CNRS, UMR 5266, 38401, Saint Martin d'Hères, France aut Journal of Statistical Physics Springer US; http://www.springer-ny.com 144/3(2011-08-01), 679-689 0022-4715 144:3<679 2011 144 10955 https://doi.org/10.1007/s10955-011-0193-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10955-011-0193-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Barrat Jean-Louis Laboratory for Interdisciplinary Physics, UMR 5588, Université Grenoble 1 and CNRS, 38402, Saint Martin d'Hères, France aut NATIONALLICENCE 700 1- Rodney David SIMaP, Grenoble INP, UJF, CNRS, UMR 5266, 38401, Saint Martin d'Hères, France aut NATIONALLICENCE 773 0- Journal of Statistical Physics Springer US; http://www.springer-ny.com 144/3(2011-08-01), 679-689 0022-4715 144:3<679 2011 144 10955 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer