Achieving partial decoherence in surface hopping through phase correction.

Published

Journal Article

Fewest-switches surface hopping is one of the simplest and most popular methods for the computational study of nonadiabatic processes. Recently, a very simple phase correction was introduced to the traditional surface hopping algorithm, substantially improving its accuracy with essentially no associated computational cost [N. Shenvi, J. E. Subotnik, and W. Yang, J. Chem. Phys. 135, 024101 (2011)]. In this paper, we show that we can modify our phase-corrected algorithm slightly such that it takes into account one type of decoherence, again with no additional computational cost. We apply our algorithm to two existing model problems, demonstrating that it can indeed capture one particular type of decoherence without any of the sophisticated machinery of alternative algorithms.

Full Text

Duke Authors

Cited Authors

  • Shenvi, N; Yang, W

Published Date

  • December 2012

Published In

Volume / Issue

  • 137 / 22

Start / End Page

  • 22A528 -

PubMed ID

  • 23249065

Pubmed Central ID

  • 23249065

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.4746407

Language

  • eng