Polaron dynamics with a multitude of Davydov D{sub 2} trial states

Journal Article · Tue Jul 07 04:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4923009· OSTI ID:22490865

Zhou, Nengji ^[1]; Huang, Zhongkai; Zhu, Jiangfeng; Zhao, Yang ^[1]; Chernyak, Vladimir ^[1]

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1. Division of Materials Science, Nanyang Technological University, Singapore 639798 (Singapore)

We propose an extension to the Davydov D{sub 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{sub 2} Ansatz” is a linear combination of Davydov D{sub 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{sub 1} and D{sub 2} Ansätze. With an increase in the number of the Davydov D{sub 2} trial states in the multi-D{sub 2} Ansatz, deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.

• OSTI ID: 22490865
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 143; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
ACCURACY
COMPARATIVE EVALUATIONS
COUPLING
EXACT SOLUTIONS
MOLECULAR CRYSTALS
PHONONS
SCHROEDINGER EQUATION
TIME DEPENDENCE