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Soft X-ray spectroscopy and correlated many-electron dynamics of molecular systems from first principles theory

第一原理理论中的软 X 射线光谱和分子系统的相关多电子动力学

基本信息

批准号：
390710146
负责人：
Professor Dr. Oliver Kühn, since 1/2021
金额：
--
依托单位：
Arbeitsgruppe Molekulare Quantendynamik
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2017
资助国家：
德国
起止时间：
2016-12-31 至 2021-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/390710146?language=en
关键词：
Soft ray spectroscopy correlated many

项目摘要

X-ray spectroscopic techniques attract considerable attention, because they allow for an atom-specific probe of the local electronic structure of molecules and molecular complexes. Combined with theoretical modeling, it can be a very informative tool unraveling the state of the absorbing atom and its interactions with the environment, especially when dynamics initiated by a laser pulse is resolved in time. This project aims developing and implementing a general purpose theoretical approach to different types of soft X-ray spectroscopies, based on multi-reference techniques including spin-orbit coupling. The particular focus is put on the calculations of Auger and other autoionization processes. With this, it fills in the gap in the unified description of first-order and second-order photon-in/photon-out and photon-in/electron-out events. Such a development will make the joint analysis of different types of steady-state soft X-ray spectra more convenient and informative by providing complementary information on competing decay channels. Further, having all the couplings between states and respective decay rates at hand, a density matrix-based formalism will be implemented to study ultrafast electron and spin dynamics and to find ways to steer it by changing ultrashort pulse characteristics.

X射线光谱技术吸引了相当多的关注，因为它们允许对分子和分子复合物的局部电子结构进行原子特异性探测。与理论建模相结合，它可以是一个非常翔实的工具，解开吸收原子的状态及其与环境的相互作用，特别是当激光脉冲引发的动力学及时解决。该项目旨在开发和实施一种通用的理论方法，以不同类型的软X射线光谱学，基于多参考技术，包括自旋轨道耦合。特别是把重点放在俄歇和其他自电离过程的计算。从而填补了一阶和二阶光子输入/光子输出和光子输入/电子输出事件统一描述的差距。这样的发展将使联合分析不同类型的稳态软X射线光谱更方便和信息丰富的竞争衰变通道提供补充信息。此外，有了所有的状态之间的耦合和各自的衰变率在手，一个基于密度矩阵的形式主义将被实施，以研究超快电子和自旋动力学，并找到方法来引导它通过改变超短脉冲特性。