論文

査読有り
2016年3月

Fast, Accurate Simulation of Polaron Dynamics and Multidimensional Spectroscopy by Multiple Davydov Trial States

JOURNAL OF PHYSICAL CHEMISTRY A
  • Nengji Zhou
  • ,
  • Lipeng Chen
  • ,
  • Zhongkai Huang
  • ,
  • Kewei Sun
  • ,
  • Yoshitaka Tanimura
  • ,
  • Yang Zhao

120
9
開始ページ
1562
終了ページ
1576
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/acs.jpca.5b12483
出版者・発行元
AMER CHEMICAL SOC

By employing the Dirac-Frenkel time-dependent variational principle, we study the dynamical properties of the Holstein molecular crystal model with diagonal and off diagonal exciton-phonon coupling. A linear combination of the Davydov D-1 (D-2) ansatz, referred to as the "multi-D-1, ansatz" ("multi-D-2 ansatz"), is used as the trial state with enhanced accuracy but without sacrificing efficiency. The time evolution of the exciton probability is found to be in perfect agreement with that of the hierarchy equations of motion, demonstrating the promise the multiple Davydov trial states hold as an efficient, robust description of dynamics of complex quantum systems. In addition to the linear absorption spectra computed for both diagonal and off-diagonal cases, for the first time, 2D spectra have been calculated for systems with off-diagonal exciton-phonon coupling by employing the multiple D-2 ansatz to compute the nonlinear response function, testifying to the great potential of the multiple D-2 ansatz for fast, accurate implementation of multidimensional spectroscopy. It is found that the signal exhibits a single peak for weak off-diagonal coupling, while a vibronic multipeak structure appears for strong off-diagonal coupling.

リンク情報
DOI
https://doi.org/10.1021/acs.jpca.5b12483
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000372042200026&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/acs.jpca.5b12483
  • ISSN : 1089-5639
  • Web of Science ID : WOS:000372042200026

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