Please use this identifier to cite or link to this item:
https://hdl.handle.net/10356/99328
Title: | Delocalized Davydov D1 Ansatz for the Holstein polaron | Authors: | Sun, Jin Duan, Liwei Zhao, Yang |
Issue Date: | 2013 | Source: | Sun, J., Duan, L., & Zhao, Y. (2013). Delocalized Davydov D1 Ansatz for the Holstein polaron. Journal of Chemical Physics, 138(17). | Series/Report no.: | Journal of chemical physics | Abstract: | An efficient, yet very accurate trial wave function, constructed from projecting the well-known Davydov D1 Ansatz onto momentum eigenstates, is employed to study the ground state properties of the generalized Holstein Hamiltonian with simultaneous diagonal and off-diagonal coupling. Ground-state energies have been obtained with a precision matching that of the computationally much more demanding density-matrix renormalization group method. The delocalized D1 Ansatz lowers the ground-state energies at the Brillouin zone boundary significantly compared with the Toyozawa and Global-Local Ansätze in the weak coupling regime, while considerable improvement is demonstrated to have been achieved over the entire Brillouin zone in the strong coupling regime. Unique solutions are obtained with the delocalized D1 for different initial conditions when the transfer integral is 20 times the phonon frequency at the zone center, implying the absence of any self-trapping discontinuity. The scaled correlation variance is found to fit satisfactorily well with the predictions of the perturbation theories. | URI: | https://hdl.handle.net/10356/99328 http://hdl.handle.net/10220/11021 |
ISSN: | 0021-9606 | DOI: | 10.1063/1.4802961 | Schools: | School of Materials Science & Engineering | Rights: | © 2013 AIP Publishing LLC. This paper was published in Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of AIP Publishing LLC. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4802961]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. | Fulltext Permission: | open | Fulltext Availability: | With Fulltext |
Appears in Collections: | MSE Journal Articles |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Delocalized Davydov D1 Ansatz for the Holstein polaron.pdf | 1.04 MB | Adobe PDF | View/Open |
SCOPUSTM
Citations
20
18
Updated on Mar 22, 2024
Web of ScienceTM
Citations
20
17
Updated on Oct 29, 2023
Page view(s) 10
774
Updated on Mar 28, 2024
Download(s) 10
390
Updated on Mar 28, 2024
Google ScholarTM
Check
Altmetric
Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.