Multielectron wave-packet propagation: General theory and application
Multielectron wave-packet propagation: General theory and application
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DOI：
10.1063/1.1961341
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发表时间：
2005-07-22
影响因子：
4.4
通讯作者：
Cederbaum, LS
中科院分区：
文献类型：
--
作者：
Kuleff, AI;Breidbach, J;Cederbaum, LS
提出了一种计算多电子波包在较大系统中传播的从头算方法。它允许在与核运动的耦合变得重要之前描述超快电子动力学过程。将该方法应用于氨基酸甘氨酸体系电离后空穴电荷的迁移研究。确定并讨论了两种不同的超快电荷迁移机制。结果表明，电子关联可以作为甘氨酸电荷转移动力学的驱动力。(C)2005年美国物理研究所。
An ab initio method for multielectron wave-packet propagation in relatively large systems is presented. It allows the description of ultrafast electron dynamics processes before the coupling with the nuclear motion becomes important. The method is applied to the amino acid glycine for the investigation of the migration of hole charge following the ionization of the system. Two different mechanisms of ultrafast charge migration are identified and discussed. It is shown that the electron correlation can be the driving force for the charge-transfer dynamics in glycine. (C) 2005 American Institute of Physics.