Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical structure of materials. To support the interpretation of experimental spectra, we assess the performance of a first-principles approach that combines linear-response time-dependent density (TDDFT) functional theory with the $Δ$~self\nobreakdash-consistent field ($Δ$SCF) approach. In particular, we first use TDDFT to calculate the core-level spectrum and then shift the spectrum such that the lowest excitation energy from TDDFT agrees with that from $Δ$SCF. We apply this method to several small molecules and find encouraging agreement between calculated and measured spectra.
Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
Department of Computational and Data Sciences, Indian Institute of Science（印度科学学院计算与数据科学系）；Department of Mechanical Engineering, University of Michigan（密歇根大学机械工程系）；Argonne National Laboratory（阿贡国家实验室）
Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and $\boldsymbol{GW}$
Combining Density-Functional Theory with Low-Temperature, Polarized Terahertz Spectroscopy of Single Crystals Explicates the Fundamental Modes of L-Alanine
