期刊
PHYSICAL REVIEW E
卷 95, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.95.013308
关键词
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资金
- Max Planck Society
We present a generalized non-Hermitian equation of motion (nH-EOM) to go beyond standard trajectory surface hopping dynamics. The derivation is based on the Born-Huang expansion of the total wave function and the polar representation of the nuclear factor. The nH-EOM contains two additional terms, a skew symmetry term i Gamma with dissipation operator Gamma to account for decoherence, and a kinetic-energy renormalization term to account for phase shifts, without destroying the invariance to the choice of representation. Numerically, the nH-EOM can still be solved efficiently using a semiclassical approximation in the framework of Tully's fewest-switches surface hopping (FSSH) algorithm. Applications to model Hamiltonians demonstrate improved performance over the standard FSSH approach, through comparison to exact quantum results.
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