期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3103930
关键词
ab initio calculations; energy level crossing; molecular dynamics method; photochemistry; potential energy surfaces; reaction kinetics theory
资金
- National Science Foundation [CHE-07-19291, CHE-05-41659]
The full multiple spawning (FMS) method has been developed to simulate quantum dynamics in the multistate electronic problem. In FMS, the nuclear wave function is represented in a basis of coupled, frozen Gaussians, and a spawning procedure prescribes a means of adaptively increasing the size of this basis in order to capture population transfer between electronic states. Herein we detail a new algorithm for specifying the initial conditions of newly spawned basis functions that minimizes the number of spawned basis functions needed for convergence. Optimally spawned basis functions are placed to maximize the coupling between parent and child trajectories at the point of spawning. The method is tested with a two-state, one-mode avoided crossing model and a two-state, two-mode conical intersection model.
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