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  Nonadiabatic quantum dynamics without potential energy surfaces

Albareda Piquer, G., Kelly, A., & Rubio, A. (2019). Nonadiabatic quantum dynamics without potential energy surfaces. Physical Review Materials, 3(2): 023803. doi:10.1103/PhysRevMaterials.3.023803.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-4578-A Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A4C7-3
Genre: Journal Article

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 Creators:
Albareda Piquer, G.1, 2, 3, Author              
Kelly, A.1, 2, 4, Author              
Rubio, A.1, 2, 5, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3Institute of Theoretical and Computational Chemistry, University of Barcelona, ou_persistent22              
4Department of Chemistry, Dalhousie University, Halifax, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), Flatiron Institute, ou_persistent22              

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 Abstract: We present an ab initio algorithm for quantum dynamics simulations that reformulates the traditional “curse of dimensionality” that plagues all state-of-the-art techniques for solving the time-dependent Schrödinger equation. Using a stochastic wave-function ansatz that is based on a set of interacting single-particle conditional wave functions, we show that the difficulty of the problem becomes dominated by the number of trajectories needed to describe the process, rather than simply the number of degrees of freedom involved. This highly parallelizable technique achieves quantitative accuracy for situations in which mean-field theory drastically fails to capture qualitative aspects of the dynamics, such as quantum decoherence or the reduced nuclear probability density, using orders of magnitude fewer trajectories than a mean-field simulation. We illustrate the performance of this method for two fundamental nonequilibrium processes: a photoexcited proton-coupled electron transfer problem, and nonequilibrium dynamics in a cavity bound electron-photon system in the ultrastrong-coupling regime.

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Language(s): eng - English
 Dates: 2018-12-242018-06-052019-02-222019-02-22
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: arXiv: 1805.11169
DOI: 10.1103/PhysRevMaterials.3.023803
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Project name : All of the authors thank Shunsuke Sato, Heiko Appel, and Tarek A. Elsayed for fruitful discussions. G.A. acknowledges financial support from the European Unions Horizon 2020 research and innovation programme under the Marie Skodowska-Curie Grant Agreement No. 752822, the Spanish Ministerio de Economa y Competitividad (Project No. CTQ2016-76423-P), and the Generalitat de Catalunya (Project No. 2017 SGR 348). A.K. acknowledges funding from the National Sciences and Engineering Research
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: - Volume / Issue: 3 (2) Sequence Number: 023803 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953