Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored | Zendy

Brian R. Landry | Zendy; Joseph E. Subotnik | Zendy

Open Access

Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored

Author(s) -

Brian R. Landry,

Joseph E. Subotnik

Publication year - 2011

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.3663870

Subject(s) - diabatic , quantum decoherence , surface hopping , scaling , coupling (piping) , statistical physics , physics , surface (topology) , standard model (mathematical formulation) , scaling law , quantum mechanics , mathematics , adiabatic process , materials science , geometry , quantum , gauge (firearms) , metallurgy

We evaluate the accuracy of Tully's surface hopping algorithm for the spin-boson model for the case of a small diabatic coupling parameter (V). We calculate the transition rates between diabatic surfaces, and we compare our results to the expected Marcus rates. We show that standard surface hopping yields an incorrect scaling with diabatic coupling (linear in V), which we demonstrate is due to an incorrect treatment of decoherence. By modifying standard surface hopping to include decoherence events, we recover the correct scaling (~V(2)).

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