Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.
Repository Usage Stats
In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiabatic dynamics in the semiclassical regime. An improved sampling scheme is developed in this work for FGA-SH based on birth and death branching processes. The algorithm is validated for the standard test examples of non-adiabatic dynamics.
Published Version (Please cite this version)10.1063/1.4963107
Publication InfoLu, Jianfeng; & Zhou, Zhennan (2016). Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics. J Chem Phys, 145(12). pp. 124109. 10.1063/1.4963107. Retrieved from https://hdl.handle.net/10161/14114.
This is constructed from limited available data and may be imprecise. To cite this article, please review & use the official citation provided by the journal.
More InfoShow full item record
Associate Professor of Mathematics
Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science and other related fields.More specifically, his current research focuses include:Electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis; rare events and sampling techniques.
William W. Elliott Assistant Research Professor
Alphabetical list of authors with Scholars@Duke profiles.