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Title: Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

Authors:
 [1];  [2]; ORCiD logo [1]
  1. Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain
  2. Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228623
Grant/Contract Number:  
FG02-04ER15508
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Pueyo Bellafont, Noèlia, Bagus, Paul S., and Illas, Francesc. Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies. United States: N. p., 2015. Web. doi:10.1063/1.4921823.
Pueyo Bellafont, Noèlia, Bagus, Paul S., & Illas, Francesc. Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies. United States. doi:10.1063/1.4921823.
Pueyo Bellafont, Noèlia, Bagus, Paul S., and Illas, Francesc. Tue . "Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies". United States. doi:10.1063/1.4921823.
@article{osti_1228623,
title = {Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies},
author = {Pueyo Bellafont, Noèlia and Bagus, Paul S. and Illas, Francesc},
abstractNote = {},
doi = {10.1063/1.4921823},
journal = {The Journal of Chemical Physics},
number = 21,
volume = 142,
place = {United States},
year = {2015},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4921823

Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

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Works referenced in this record:

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