DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments-Reference-Cited by-同舟云学术

DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments

Published:2019-07-14 Issue:2 Volume:151 Page:024102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Shishkin M.¹^ORCID,Sato H.¹²³^ORCID

Affiliation:

1. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Nishikyo-ku, Kyoto 615-8520, Japan

2. Department of Molecular Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan

3. Fukui Institute for Fundamental Chemistry, Kyoto University, Japan

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5090445

Reference58 articles.

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5. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

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