Implementation of Coherent Switching with Decay of Mixing into the SHARC Program

Yinan Shu, Linyao Zhang, Sebastian Mai, Shaozeng Sun, Leticia González, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Simulation of electronically nonadiabatic dynamics is an important tool for understanding the mechanisms of photochemical and photophysical processes. Two contrasting methods in which the electrons are treated quantum mechanically while the nuclei are treated classically are semiclassical Ehrenfest dynamics and trajectory surface hopping; neither method in its original form includes decoherence. Decoherence in the context of electronically nonadiabatic dynamics refers to the gradual collapse of a coherent quantum mechanical electronic state under the scrutiny of nuclear motion into a mixture of stable pointer states. This is modeled in the coherent switches with decay of mixing (CSDM) method by the decay of the off-diagonal elements of the electronic density matrix. Here, we present an implementation of CSDM in the SHARC program; a key element of the new implementation is the use of a different propagator than that used previously in the ANT program.

Original languageEnglish (US)
Pages (from-to)3464-3475
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume16
Issue number6
DOIs
StatePublished - Jun 9 2020

Bibliographical note

Funding Information:
This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0015997, by the National Natural Science Foundation of China under grant No. 51536002.

PubMed: MeSH publication types

  • Journal Article

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