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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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https://arxiv.org/abs/1805.11169 (Preprint)
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https://dx.doi.org/10.1103/PhysRevMaterials.3.023803 (Verlagsversion)
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 Urheber:
Albareda Piquer, G.1, 2, 3, Autor           
Kelly, A.1, 2, 4, Autor           
Rubio, A.1, 2, 5, Autor           
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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 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2018-12-242018-06-052019-02-222019-02-22
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: arXiv: 1805.11169
DOI: 10.1103/PhysRevMaterials.3.023803
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Grant ID : 752822
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)
Projektname : 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 Council of Canada Discovery grant program. A.R. acknowledges financial support from the European Research Council (Grant No. ERC-2015-AdG-694097) and Grupos Consolidados (Project No. IT578-13).
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Titel: Physical Review Materials
  Kurztitel : Phys. Rev. Mat.
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: College Park, MD : American Physical Society
Seiten: - Band / Heft: 3 (2) Artikelnummer: 023803 Start- / Endseite: - Identifikator: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953