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Title: Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.
Authors:
;  [1] ;  [1] ;  [2] ;  [3] ;  [2] ;  [4]
  1. Department of Physics, Beijing Normal University, Beijing 100875 (China)
  2. (China)
  3. Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing 100875 (China)
  4. Department of Chemistry, Hong Kong University of Science and Technology, Kowloon (Hong Kong)
Publication Date:
OSTI Identifier:
22299784
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 7; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALGORITHMS; MEAN-FIELD THEORY; MOLECULAR DYNAMICS METHOD; SIMULATION