Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr

Published:2017-10-28 Issue:16 Volume:147 Page:164107
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Kao Der-you¹,Withanage Kushantha¹,Hahn Torsten²³,Batool Javaria³⁴^ORCID,Kortus Jens²,Jackson Koblar¹^ORCID

Affiliation:

1. Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mt Pleasant, Michigan 48859, USA

2. Institute of Theoretical Physics, TU Bergakademie Freiberg, 09596 Freiberg, Germany

3. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA

4. Department of Physics, Government College University, 38040 Faisalabad, Pakistan

Funder

Deutsche Forschungsgemeinschaft

U.S. Department of Energy

DOD | United States Navy | Office of Naval Research

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.4996498

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1. Self-interaction correction to density-functional approximations for many-electron systems

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3. Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

4. Communication: Self-interaction correction with unitary invariance in density functional theory

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