A composite ansatz for the calculation of dynamical structure factor

Abstract

We propose an ansatz without adjustable parameters for the calculation of dynamical structure factor. The ansatz combines quasi-particle Green's function, especially the contribution from the renormalization factor, and the exchange-correlation kernel from time-dependent density functional theory together, verified for typical metals and semiconductors from plasmon excitation regime to Compton scattering regime. It has the capability to reconcile both small-angle and large-angle x-ray scattering (IXS) signals with much improved accuracy, which can be used, as the theoretical base model, in inversely inferring electronic structures of condensed matter from IXS experimental signals directly. It may also used to diagnose thermal parameters, such as temperature and density, of dense plasmas in x-ray Thomson scattering experiments.

References in corpus (12)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Optical excitations in electron microscopy
• Yambo: an \textit{ab initio} tool for excited state calculations
• Many-body perturbation theory calculations using the yambo code
• The effective fine structure constant of freestanding graphene measured in graphite
• Accurate Temperature Diagnostics for Matter under Extreme Conditions
• Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory
• A Comparative Study of the Valence Electronic Excitations of N_2 by Inelastic X-ray and Electron Scattering
• Non-local and non-adiabatic effects in the charge-density response of solids: a time-dependent density functional approach
• Anomalous Angular Dependence of the Dynamic Structure Factor near Bragg Reflections: Graphite
• U 5$f$ crystal-field ground state of UO${}_2$ probed by directional dichroism in nonresonant inelastic x-ray scattering