Excited State Dynamics with Quantum Trajectories

被引：4
|
作者：
Curchod, Basile F. E. [1 ]
Rothlisberger, Ursula [1 ]
Tavernelli, Ivano [1 ]
机构：
[1] EPFL SB ISIC LCBC, CH-1015 Lausanne, Switzerland
来源：
CHIMIA | 2012年 / 66卷 / 04期
关键词：
Born-Oppenheimer approximation; Linear-response time-dependent density functional theory Nonadiabatic dynamics; Quantum trajectories; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-TRANSITIONS; MOLECULAR-DYNAMICS;
D O I：
10.2533/chimia.2012.174
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.
引用
收藏
页码：174 / 177
页数：4
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