227 / 2023-04-17 11:39:14

A composite ansatz to reconcile dynamical structure factor of valence electrons​

极端光下的基础物理学 > 基础物理-海报

In this paper, a time-dependent density functional theory based on GW quasiparticle states is provided for the theoretical modeling of the inelastic x-ray scattering from solids, where a renormalization factor is introduced to adjust the weights of different quasiparticle states, resulting in an overall improvements in the predicted profiles of spectra. We apply this method to the inelastic x-ray scattering experiments on the single-crystalline lithium and silicon, and find that, in the cases of large momentum transfers, this method can effectively overcome the difficulty of underestimation on the strength at the high energy range within the conventional time-dependent density functional theory methods based on GW corrections, since the renormalization factor enhances the weights of quasiparticle states at high energy levels. The calculated results show that this method has good applicability to both metals and semiconductors, and has a good performance on addressing the fine structures of spectra induced by crystal anisotropy. This method not only is of great importance to the theoretical study on the diagnostics of inelastic x-ray scattering in condensed matter, but also has a potential influence on the backward x-ray Thomson scattering from warm dense matter.​