Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide
Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide
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DOI：
10.1063/1.1999636
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发表时间：
2005-08-15
影响因子：
4.4
通讯作者：
Saalfrank, P
中科院分区：
文献类型：
--
作者：
Krause, P;Klamroth, T;Saalfrank, P
我们报告了通过依赖时间的构型相互作用单（双）方法模拟激光驱动的多电子动力学。该方法考虑了基态和激发态的相关性，能够明确地描述时间相关的非线性现象，并且可以系统地改进。氰化锂用作分子测试系统，其中电荷分布和偶极矩被证明可以通过（一系列）激光脉冲以受控方式进行切换，这些激光脉冲诱导选择性的状态到状态的电子跃迁。我们与时间相关的计算的重点之一是，在不产生电子波包的情况下，从离子基态到嵌入多种其他状态的特定激发态的转变速度有多快。 (c) 2005 年美国物理研究所。
We report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (doubles) approach. The method accounts for the correlation of ground and excited states, is capable of describing explicitly time-dependent, nonlinear phenomena, and is systematically improvable. Lithium cyanide serves as a molecular test system in which the charge distribution and hence the dipole moment are shown to be switchable, in a controlled fashion, by (a series of) laser pulses which induce selective, state-to-state electronic transitions. One focus of our time-dependent calculations is the question of how fast the transition from the ionic ground state to a specific excited state that is embedded in a multitude of other states can be made, without creating an electronic wave packet. (c) 2005 American Institute of Physics.