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Polaron dynamics with a multitude of Davydov D 2 trial states

We propose an extension to the Davydov D 2 Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the “multi-D 2 Ansatz ” is a linear... Full description

Journal Title: The Journal of Chemical Physics 07 July 2015, Vol.143(1)
Main Author: Zhou, Nengji
Other Authors: Huang, Zhongkai , Zhu, Jiangfeng , Chernyak, Vladimir , Zhao, Yang
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4923009
Link: http://dx.doi.org/10.1063/1.4923009
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recordid: aip_complete10.1063/1.4923009
title: Polaron dynamics with a multitude of Davydov D 2 trial states
format: Article
creator:
  • Zhou, Nengji
  • Huang, Zhongkai
  • Zhu, Jiangfeng
  • Chernyak, Vladimir
  • Zhao, Yang
subjects:
  • Articles
ispartof: The Journal of Chemical Physics, 07 July 2015, Vol.143(1)
description: We propose an extension to the Davydov D 2 Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the “multi-D 2 Ansatz ” is a linear combination of Davydov D 2 trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been demonstrated in comparison with the usual Davydov trial states, i.e., the single D 1 and D 2 Ansätze . With an increase in the number of the Davydov D 2 trial states in the multi-D 2 Ansatz , deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.
language: eng
source:
identifier: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4923009
fulltext: fulltext
issn:
  • 0021-9606
  • 1089-7690
  • 00219606
  • 10897690
url: Link


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descriptionWe propose an extension to the Davydov D 2 Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the “multi-D 2 Ansatz ” is a linear combination of Davydov D 2 trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been demonstrated in comparison with the usual Davydov trial states, i.e., the single D 1 and D 2 Ansätze . With an increase in the number of the Davydov D 2 trial states in the multi-D 2 Ansatz , deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.
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descriptionWe propose an extension to the Davydov D 2 Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the “multi-D 2 Ansatz ” is a linear combination of Davydov D 2 trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been demonstrated in comparison with the usual Davydov trial states, i.e., the single D 1 and D 2 Ansätze . With an increase in the number of the Davydov D 2 trial states in the multi-D 2 Ansatz , deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.
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abstractWe propose an extension to the Davydov D 2 Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the “multi-D 2 Ansatz ” is a linear combination of Davydov D 2 trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been demonstrated in comparison with the usual Davydov trial states, i.e., the single D 1 and D 2 Ansätze . With an increase in the number of the Davydov D 2 trial states in the multi-D 2 Ansatz , deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.
pubAIP Publishing LLC
doi10.1063/1.4923009
pages014113
date2015-07-07