期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3663870
关键词
boson systems; spin dynamics
资金
- Air Force Office of Science Research (AFOSR) [FA9550-11-0092]
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 (similar to V-2). (C) 2011 American Institute of Physics. [doi: 10.1063/1.3663870]
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