ArticleJournal of chemical theory and computation2023
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- XPS analysis of polymer brush coatings.Polymer chemistry · 2026Review
- An Integrated Spectroscopy-Microkinetic Approach to Identifying Active-Site Distributions in Palladium Single-Atom Catalysts.ChemSusChem · 2026Article
- Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films.Journal of materials chemistry. A · 2026Article
- Benchmarking DFT Accuracy in Predicting O 1s Binding Energies on Metals.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures.Journal of chemical theory and computation · 2024Article
- Reference Energies for Valence Ionizations and Satellite Transitions.Journal of chemical theory and computation · 2024Article
- Accelerating Core-LevelJournal of chemical theory and computation · 2023Article
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Abstract
For the computational prediction of core electron binding energies in solids, two distinct kinds of modeling strategies have been pursued: the Δ-Self-Consistent-Field method based on density functional theory (DFT), and the GW method. In this study, we examine the formal relationship between these two approaches and establish a link between them. The link arises from the equivalence, in DFT, between the total energy difference result for the first ionization energy, and the eigenvalue of the highest occupied state, in the limit of infinite supercell size. This link allows us to introduce a new formalism, which highlights how in DFT─even if the total energy difference method is used to calculate core electron binding energies─the accuracy of the results still implicitly depends on the accuracy of the eigenvalue at the valence band maximum in insulators, or at the Fermi level in metals. We examine whether incorporating a quasiparticle correction for this eigenvalue from GW theory improves the accuracy of the calculated core electron binding energies, and find that the inclusion of vertex corrections is required for achieving quantitative agreement with experiment.
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