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 offdiagonal excitonphonon coupling using the DiracFrenkel timedependent variational principle. The new trial state by the name of the “multiD 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 
Language: 
English 
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ID:  ISSN: 00219606 ; EISSN: 10897690 ; 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 
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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 offdiagonal excitonphonon coupling using the DiracFrenkel timedependent variational principle. The new trial state by the name of the “multiD 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 multiD 2 Ansatz , deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation. 
language:  eng 
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identifier:  ISSN: 00219606 ; EISSN: 10897690 ; DOI: 10.1063/1.4923009 
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