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Quanty for core level spectroscopy - excitons, resonances and band excitations in time and frequency domain

机译:核心水平光谱法 - 时域和频域中的激子,共振和带激励

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Depending on the material and edge under consideration, core level spectra manifest themselves as local excitons with multiplets, edge singularities, resonances, or the local projected density of states. Both extremes, i.e., local excitons and non-interacting delocalized excitations are theoretically well under control. Describing the intermediate regime, where local many body interactions and band-formation are equally important is a challenge. Here we discuss how Quanty, a versatile quantum many body script language, can be used to calculate a variety of different core level spectroscopy types on solids and molecules, both in the frequency as well as the time domain. The flexible nature of Quanty allows one to choose different approximations for different edges and materials. For example, using a newly developed method merging ideas from density renormalization group and quantum chemistry [1-3], Quanty can calculate excitons, resonances and band-excitations in x-ray absorption, photoemission, x-ray emission, fluorescence yield, non-resonant inelastic x-ray scattering, resonant inelastic x-ray scattering and many more spectroscopy types. Quanty can be obtained from: http://www.quanty.org.
机译:根据所考虑的材料和边缘,核心水平光谱表现为具有多重,边缘奇点,共振或状态的局部投影密度的本地激子。极端,即当地的激子和非交互的分层激发在理论上是良好的控制。描述中级制度,其中局部许多身体相互作用和带形成同样重要的是挑战。在这里,我们讨论了多样化的多功能量子,多功能量子脚本语言,可用于在频率以及时域中计算固体和分子上的各种不同的核心谱类型类型。 Quanty的灵活性允许人们为不同的边缘和材料选择不同的近似。例如,使用新开发的方法从密度重形化组和量子化学合并思路[1-3],Quanty可以在X射线吸收,光曝光,X射线发射,荧光产量,非 - 响起非弹性X射线散射,共振非弹性X射线散射和更多的光谱学谱。可以从:http://www.quanty.org获得量级。

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