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Title: Energy-conserving coupled trajectory mixed quantum–classical dynamics

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/5.0149116 · OSTI ID:1971519
ORCiD logo [1]; ORCiD logo [1]
  1. Rutgers Univ., Newark, NJ (United States)
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The coupled-trajectory mixed quantum–classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from first principles. However, due to the approximations made, CTMQC does not guarantee energy conservation. We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation, and demonstrate its accuracy on scattering in Tully’s extended coupling region model and photoisomerization in a retinal chromophore model.

Research Organization:
Rutgers Univ., Newark, NJ (United States); Princeton Univ., NJ (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE
Grant/Contract Number:
SC0019394; SC0020044
OSTI ID:
1971519
Alternate ID(s):
OSTI ID: 1994176
Journal Information:
Journal of Chemical Physics, Vol. 158, Issue 16; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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