Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics

被引：653

作者：

Craig, CF ^{[1
]}

Duncan, WR ^{[1
]}

Prezhdo, OV ^{[1
]}

机构：

[1] Univ Washington, Dept Chem, Seattle, WA 98195 USA

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 95卷 / 16期

关键词：

D O I：

10.1103/PhysRevLett.95.163001

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

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页数：4

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