Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules,Chemical Reviews

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Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Chemical Reviews ( IF 51.4 ) Pub Date : 2018-06-12 00:00:00 , DOI: 10.1021/acs.chemrev.8b00156
Patrick Norman ₁ , Andreas Dreuw ₂

Affiliation

During the past decade, the research field of computational X-ray spectroscopy has witnessed an advancement triggered by the development of advanced synchrotron light sources and X-ray free electron lasers that in turn has enabled new sophisticated experiments with needs for supporting theoretical investigations. Following a discussion about fundamental conceptual aspects of the physical nature of core excitations and the concomitant requirements on theoretical methods, an overview is given of the major developments made in electronic-structure theory for the purpose of simulating advanced X-ray spectroscopies, covering methods based on density-functional theory as well as wave function theory. The capabilities of these theoretical approaches are illustrated by an overview of simulations of selected linear and nonlinear X-ray spectroscopies, including X-ray absorption spectroscopy (XAS), X-ray natural circular dichroism (XNCD), X-ray emission spectroscopy (XES), resonant inelastic X-ray scattering (RIXS), and X-ray two-photon absorption (XTPA).

中文翻译：

模拟X射线光谱和计算分子的核激发态

在过去的十年中，计算X射线光谱学的研究领域见证了先进同步加速器光源和X射线自由电子激光器的发展所触发的进步，这些反过来又使新的复杂实验能够支持理论研究。在讨论了核心激发的物理性质的基本概念方面以及对理论方法的相应要求之后，概述了电子结构理论的主要进展，以模拟先进的X射线光谱，涵盖了基于关于密度泛函理论和波动函数理论。这些理论方法的功能通过对选定的线性和非线性X射线光谱学的模拟概述进行了说明，

更新日期：2018-06-12

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