K. Kitao, Forest Environment and Riverside Society

Ohta, Ikuo

doi:10.7310/arfe1965.30.38

Cited by 1 publication

(1 citation statement)

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“…Kinugawa and coworkers [31,32] developed a quantum dynamics method for the Bose statistics near the critical temperature of the Bose-Einstein condensation, on the basis of the path-integral centroid molecular dynamics (PICMD) method first proposed by Cao and Voth (see the review [33] ), and that in combination with an ab initio method was also developed. [34] A path-integral ring-polymer molecular dynamics, which is one of the extensions of PICMD, have been used for evaluating the real-time correlation function [35] and applied to calculate vibrational spectra with ab initio method. [36] However, at low temperature, unphysical peaks were found due to artificial beads spring modes.…”

Section: Introductionmentioning

confidence: 99%

Quantal cumulant dynamics for real‐time simulations of quantum many‐body systems

Shigeta

Harada

Kayanuma

2014

Int J of Quantum Chemistry

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] and Mitsuo Shoji [a] With recent progress in theoretical and computational developments, real-time quantum many-body dynamics has become feasible. We first review the quantum dynamics researches including semiclassical treatments by quantum chemists. As one of the latest topics, we introduce the quantal cumulant dynamics (QCD) method, which solves hierarchical equations of motion for cumulant variables together with classical coordinates and momenta, as a natural extension of classical mechanics. We then demonstrate the applications of realtime QCD for molecular vibrations, dynamic isotope effects on proton transfer reactions, and quantum effects on dynamic structures of a quantum Morse cluster. V C 2014 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%