Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations-Reference-Cited by-同舟云学术

Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations

Published:2021-09-22 Issue:38 Volume:12 Page:9353-9359
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Kahk J. Matthias¹²,Michelitsch Georg S.³^ORCID,Maurer Reinhard J.³⁴^ORCID,Reuter Karsten³^ORCID,Lischner Johannes⁵^ORCID

Affiliation:

1. Department of Materials, Imperial College London, South Kensington, London SW7 2AZ, United Kingdom

2. Institute of Physics, University of Tartu, W. Ostwaldi 1, 50411 Tartu, Estonia

3. Chair for Theoretical Chemistry, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching, Germany

4. Department of Chemistry, University of Warwick, Gibbet Hill Rd., Coventry CV4 7AL, United Kingdom

5. Department of Physics and Department of Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Royal Society

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c02380

Reference80 articles.

1. Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

2. Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

3. Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces

4. Assessing GW Approaches for Predicting Core Level Binding Energies

5. Accurate Absolute and Relative Core-Level Binding Energies from GW

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