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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

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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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