Literature DB >> 26626509

Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics.

Priya V Parandekar1, John C Tully1.   

Abstract

We examine the equilibrium limits of self-consistent field (Ehrenfest) mixed quantum-classical dynamics. We derive an analytical expression for the equilibrium mean energy of a multistate quantum oscillator coupled to a classical bath. We show that, at long times, for an ergodic system, the mean energy of the quantum subsystem always exceeds the temperature of the classical bath that drives it. Furthermore, the energy becomes larger as the number of states increases and diverges as the number of quantum levels approaches infinity. We verify these results by simulations.

Year:  2006        PMID: 26626509     DOI: 10.1021/ct050213k

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  3 in total

1.  Juxtaposing density matrix and classical path-based wave packet dynamics.

Authors:  Mortaza Aghtar; Jörg Liebers; Johan Strümpfer; Klaus Schulten; Ulrich Kleinekathöfer
Journal:  J Chem Phys       Date:  2012-06-07       Impact factor: 3.488

2.  Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation.

Authors:  Yeonghun Lee; Grigory Kolesov; Xiaolong Yao; Efthimios Kaxiras; Kyeongjae Cho
Journal:  Sci Rep       Date:  2021-04-26       Impact factor: 4.379

3.  The seeds and homogeneous nucleation of photoinduced nonthermal melting in semiconductors due to self-amplified local dynamic instability.

Authors:  Wen-Hao Liu; Jun-Wei Luo; Shu-Shen Li; Lin-Wang Wang
Journal:  Sci Adv       Date:  2022-07-06       Impact factor: 14.957

  3 in total

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