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Journal Articles Journal of Chemical Theory and Computation Year : 2016

Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation

Thermostat quantique pour la méthode de dynamique moléculaire utilisant les intégrales de chemin


The quantum thermal bath (QTB) method has been recently developed to account for the quantum nature of the nuclei by using standard molecular dynamics (MD) simulation. QTB-MD is an efficient but approximate method for dealing with strongly anharmonic systems, while path integral molecular dynamics (PIMD) gives exact results in a huge amount of computation time. The QTB and PIMD methods have been combined in order to improve the PIMD convergence or correct the failures of the QTB-MD technique. A new power spectral density of the random force within the QTB has therefore been developed. A modified centroid-virial estimator of the kinetic energy, especially adapted to QTB-PIMD, has also been proposed. The method is applied to selected systems: a one-dimensional double well system, a ferroelectric phase transition, and the position distribution of an hydrogen atom in a fuel cell material. The advantage of the QTB-PIMD method is its ability to give exact results with a more reasonable computation time for strongly anharmonic systems. †
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hal-01932606 , version 1 (23-11-2018)



Fabien Brieuc, Hichem Dammak, Marc Hayoun. Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation. Journal of Chemical Theory and Computation, 2016, 12 (3), pp.1351 - 1359. ⟨10.1021/acs.jctc.5b01146⟩. ⟨hal-01932606⟩
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