Partial hydrodynamic representation of quantum molecular dynamics

The Journal of Chemical Physics
Bing Gu, Ignacio Franco

Abstract

A hybrid method is proposed to propagate system-bath quantum dynamics that use both basis functions and coupled quantum trajectories. In it, the bath is represented with an ensemble of Bohmian trajectories while the system degrees of freedom are accounted through reduced density matrices. By retaining the Hilbert space structure for the system, the method is able to capture interference processes that are challenging to describe in Bohmian dynamics due to singularities that these processes introduce in the quantum potential. By adopting quantum trajectories to represent the bath, the method beats the exponential scaling of the computational cost with the bath size. This combination makes the method suitable for large-scale ground and excited state fully quantum molecular dynamics simulations. Equations of motion for the quantum trajectories and reduced density matrices are derived from the Schrödinger equation and a computational algorithm to solve these equations is proposed. Through computations in two-dimensional model systems, the method is shown to offer an accurate description of subsystem observables and of quantum decoherence, which is difficult to obtain when the quantum nature of the bath is ignored. The scaling of th...Continue Reading

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Citations

Nov 10, 2018·The Journal of Chemical Physics·Bing Gu, Ignacio Franco
Jul 6, 2019·The Journal of Chemical Physics·Bing Gu, Ignacio Franco
Jan 28, 2021·The Journal of Chemical Physics·Carlotta PieroniFederica Agostini
May 21, 2021·The Journal of Physical Chemistry. a·Vitaly Rassolov, Sophya Garashchuk
Jan 19, 2018·The Journal of Physical Chemistry Letters·Bing Gu, Ignacio Franco
Aug 1, 2018·Journal of Chemical Theory and Computation·Graeme H GosselNeepa T Maitra
Aug 22, 2017·The Journal of Physical Chemistry Letters·Bing Gu, Ignacio Franco
Aug 14, 2020·The Journal of Physical Chemistry. a·Francesco TalottaGiovanni Ciccotti

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