Semiclassical dynamics of electron transfer at metal surfaces.
In this Letter, we demonstrate that nonadiabatic dynamics of molecular scattering from metal surfaces can be efficiently simulated by semiclassical Gaussian wave packet propagation on a local complex potential. The method relies on the wideband limit decoupling of the nuclear equations of motion on different electronic states. If the continuum diabatic potential surfaces are assumed to be parallel, the number of Gaussian wave packets spawned scales at most linearly with propagation time, allowing efficient propagation of nuclear dynamics.
Cheng
Hongzhi
H
Department of Physics, Yale University, New Haven, Connecticut 06520, USA.
Shenvi
Neil
N
Tully
John C
JC