Mixed quantum-classical dynamics with time-dependent external fields:A time-dependent density-functional-theory approach

Ivano Tavernelli; Basile F. E. Curchod; Ursula Rothlisberger

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Mixed quantum-classical dynamics with time-dependent external fields:A time-dependent density-functional-theory approach

机译：具有时间依赖的外部场的混合量子经典动力学：时间依赖的密度泛函理论方法

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A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of externalelectromagnetic fields is developed within the framework of time-dependent density functional theory. Tothis end, we use a trajectory-based description of the quantum nature of the nuclear degrees of freedomaccording to Tully's fewest switches trajectories surface hopping, where both the nonadiabatic couplingelements between the different potential energy surfaces, and the coupling with the external field are givenas functionals of the ground-state electron density or, equivalently, of the corresponding Kohn-Sham orbitals.The method is applied to the study of the photodissociation dynamics of some simple molecules in gasphase.

机译：在依赖时间的密度泛函理论的框架内，开发了一种混合量子经典方法，旨在研究存在外部电磁场时的非绝热动力学。为此，根据塔利的最小开关轨迹表面跳变，我们使用基于轨迹的核自由度的量子性质描述，其中将不同势能面之间的非绝热耦合元素以及与外部场的耦合都作为函数给出。该方法适用于研究某些简单分子在气相中的光解离动力学。

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《Physical Review, A. Atomic, molecular, and optical physics》 |2010年第1期|共13页
作者
Ivano Tavernelli; Basile F. E. Curchod; Ursula Rothlisberger;
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正文语种 eng
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关键词
quantum-classical; time-dependent; approach;

机译：量子古典;时间相关;方法;

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1. Mixed quantum-classical dynamics with time-dependent external fields:A time-dependent density-functional-theory approach [J] . Ivano Tavernelli, Basile F. E. Curchod, Ursula Rothlisberger Physical Review, A. Atomic, molecular, and optical physics . 2010,第5aPta1期

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Mixed quantum-classical dynamics with time-dependent external fields:A time-dependent density-functional-theory approach

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