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  Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

Sato, S., Kelly, A., & Rubio, A. (2018). Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics. Physical Review B, 97(13): 134308. doi:10.1103/PhysRevB.97.134308.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-A7B6-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-AA33-3
Genre: Journal Article

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PhysRevB.97.134308.pdf (Publisher version), 403KB
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PhysRevB.97.134308.pdf
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2018
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© American Physical Society

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https://dx.doi.org/10.1103/PhysRevB.97.134308 (Publisher version)
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https://arxiv.org/abs/1711.08197 (Preprint)
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 Creators:
Sato, S.1, Author              
Kelly, A.2, Author
Rubio, A.1, 3, 4, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Department of Chemistry, Dalhousie University, ou_persistent22              
3Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
4Nano-Bio Spectroscopy Group, Universidad del País Vasco, ou_persistent22              

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 Abstract: We introduce a simple ansatz for the wave function of a many-body system based on coupled forward and backward propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in electron-phonon systems. The time evolution of the system is obtained from the Euler-Lagrange variational principle, and we show that this ansatz yields Ehrenfest mean-field theory in the limit that the forward and backward trajectories are orthogonal, and in the limit that they coalesce. We investigate accuracy and performance of this method by simulating electronic relaxation in the spin-boson model and the Holstein model. Although this method involves only pairs of semiclassical trajectories, it shows a substantial improvement over mean-field theory, capturing quantum coherence of nuclear dynamics as well as electron-nuclear correlations. This improvement is particularly evident in nonadiabatic systems, where the accuracy of this coupled trajectory method extends well beyond the perturbative electron-phonon coupling regime. This approach thus provides an attractive route forward to the ab initio description of relaxation processes, such as thermalization, in condensed phase systems.

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Language(s): eng - English
 Dates: 2018-03-262017-11-222018-04-252018-04-25
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.97.134308
arXiv: 1711.08197
 Degree: -

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Project name : We acknowledge financial support from the European Research Council (Grant No. ERC-2015-AdG-694097), Grupos Consolidados (Grant No. IT578-13), European Union’s H2020 program under Grant Agreement No. 676580 (NOMAD) and Alexander von Humboldt Foundation. A.K. acknowledges funding from the National Sciences and Engineering Research Council of Canada (NSERC) Discovery grant program, and start-up funding from Dalhousie University.
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 97 (13) Sequence Number: 134308 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008