2016/02/20 by Jianfeng Lu, Lu, Jianfeng, Zhennan Zhou +1 · 2 citations
Physics and Astronomy · Computer Science · Chemistry · #Spectroscopy and Quantum Chemical Studies #Quantum Information and Cryptography #Molecular spectroscopy and chirality
paper · pdf · doi:10.48550/arxiv.1602.06459
We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schrödinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from the Schrödinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schrödinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.