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Multielectron wave-packet propagation for the investigation and manipulation of charge-migration processes and thereby emitted radiation

多电子波包传播，用于研究和操纵电荷迁移过程，从而发射辐射

基本信息

批准号：
21562212
负责人：
Professor Dr. Lorenz S. Cederbaum
金额：
--
依托单位：
Forschungsgruppe Theoretische Chemie
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2006
资助国家：
德国
起止时间：
2005-12-31 至 2014-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/21562212?language=en
关键词：
Multielectron wave packet propagation investigation

项目摘要

In recent years, the tremendous development of laser pump-probe experimental techniques made possible a direct observation in real time of different kinds of ultrafast processes with sub-femtosecond resolution. This opened the door for investigation of processes in the attosecond/femtosecond time scale that take place before the nuclear dynamics comes to play. Thus, processes like the rearrangement of the electronic system following an excitation of an inner-shell electron can now be traced in time and space and analyzed. If the energy of the excited state is sufficiently high the system can also undergo a non- radiative decay and an outer-valence electron will escape from the atomic binding. In the same time, in order to interpret properly the experimental results, one needs precise ab initio calculations which provide the time evolution of the electronic cloud, taking into account various effects, as electronic correlation and electronic relaxation. Our project is devoted to the development of a computational methodology for multielectron wave- packet propagation giving the possibility to describe fully ab initio the dynamics of various de-excitation processes taking into account all electrons of the system. We plan to study in real time different decay processes, as well as the influence of an external laser pulse on the dynamics of the processes. The results of the proposed theoretical research will be essential for interpreting and guiding future experimental studies.

近年来，激光泵浦-探测实验技术的飞速发展，使得人们可以在亚飞秒分辨率下对各种超快过程进行真实的直接观测。这为研究在原子核动力学开始发挥作用之前发生的阿秒/飞秒时间尺度的过程打开了大门。因此，像电子系统在激发内层电子之后的重新排列这样的过程现在可以在时间和空间中进行跟踪和分析。如果激发态的能量足够高，系统也可以经历非辐射衰变，并且外价电子将从原子结合中逃逸。同时，为了正确地解释实验结果，需要精确的从头计算提供电子云的时间演化，考虑到各种影响，如电子相关和电子弛豫。我们的项目是致力于多电子波包传播的计算方法的发展，考虑到系统的所有电子，给出了完全从头计算描述各种去激发过程的动力学的可能性。我们计划在真实的时间研究不同的衰变过程，以及外部激光脉冲对过程动力学的影响。所提出的理论研究的结果将是必不可少的解释和指导未来的实验研究。