Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree−Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP)
Author:
Affiliation:
1. Department of Chemistry Education, Daegu University, Gyeongsan-si 113-8656, Korea
2. RIKEN Center for Computational Science, Kobe 650-0047, Japan
3. Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8501, Japan
Funder
Korea Institute for Advanced Study
Advanced Science Institute
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00651
Reference106 articles.
1. Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals
2. Modeling of the spectroscopy of core electrons with density functional theory
3. First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states
4. Computing x-ray absorption spectra from linear-response particles atop optimized holes
5. Benchmark of GW Methods for Core-Level Binding Energies
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