Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics.
The mean-field treatment of electron-nuclear interaction results in many qualitative breakdowns in the time-dependent Kohn-Sham (TDKS) density functional theory. Examples include current-induced heating in nanoelectronics, charge dynamics in quantum dots and carbon nanotubes, and relaxation of biological chromophores. The problem is resolved by the trajectory surface-hopping TDKS approach, which is illustrated by the photoinduced electron injection from a molecular chromophore into TiO2, and the excited-state relaxation of the green fluorescent protein chromophore.
Craig
Colleen F
CF
Department of Chemistry, University of Washington, Seattle, 98195-1700, USA.
Duncan
Walter R
WR
Prezhdo
Oleg V
OV