Polaron dynamics with a multitude of Davydov D2 trial states

Polaron dynamics with a multitude of Davydov D2 trial states

We propose an extension to the Davydov D2 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-D2 Ansatz” is a linear com...

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Bibliographic Details
Main Authors: Zhou, Nengji, Huang, Zhongkai, Zhu, Jiangfeng, Chernyak, Vladimir, Zhao, Yang
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2015
Subjects:
Phonons
Polarons
Wave functions
Absorption spectra
Lagrangian mechanics
Online Access:https://hdl.handle.net/10356/79341
http://hdl.handle.net/10220/38828
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Institution: Nanyang Technological University
Language: English
Description
Summary:We propose an extension to the Davydov D2 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-D2 Ansatz” is a linear combination of Davydov D2 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 D1 and D2 Ansätze. With an increase in the number of the Davydov D2 trial states in the multi-D2 Ansatz, deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.

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