Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction

Graeme H. Gossel, Federica Agostini, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL 115, 073001 (2015)] to show the role of the different terms in the algorithm in bringing about decoherence and wavepacket branching. The algorithm has the structure of Ehrenfest equations plus a "coupled-trajectory" term for both the electronic and nuclear equations, and we analyze the relative roles played by the different nonadiabatic terms in these equations, including how they are computed in practice. In particular, we show that while the coupled-trajectory term in the electronic equation is essential in yielding accurate dynamics, that in the nuclear equation has a much smaller effect. A decoherence time is extracted from the electronic equations and compared with that of augmented fewest-switches surface-hopping. We revisit a series of nonadiabatic Tully model systems to illustrate our analysis.

Original languageEnglish (US)
Pages (from-to)4513-4529
Number of pages17
JournalJournal of Chemical Theory and Computation
Volume14
Issue number9
DOIs
StatePublished - Sep 11 2018
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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