Achieving partial decoherence in surface hopping through phase correction.

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.

Duke Scholars

Author Weitao Yang Chemistry