Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach-Reference-Cited by-同舟云学术

Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach

Published:2022-09-13 Issue:10 Volume:18 Page:6099-6110
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gonze Xavier¹²^ORCID,Seddon Benjamin³,Elliott James A.³^ORCID,Tantardini Christian⁴⁵^ORCID,Shapeev Alexander V.²

Affiliation:

1. European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Chemin des étoiles 8, bte L07.03.01, Louvain-la-Neuve B-1348, Belgium

2. Skolkovo Innovation Center, Skolkovo Institute of Science and Technology, Bolshoy Bulvar, 30s1, Moscow 121205, Russia

3. Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, U.K.

4. Hylleraas Center, Department of Chemistry, UiT the Arctic University of Norway, P.O. Box 6050 Langnes, Tromsø N-9037, Norway

5. Institute of Solid State Chemistry and Mechanochemistry SB RAS, Novosibirsk 630128, Russian Federation

Funder

Russian Science Foundation

Fonds Wetenschappelijk Onderzoek

Fonds De La Recherche Scientifique - FNRS

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00673

Reference54 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Local-density theory of multiplet structure

4. Ground States of Constrained Systems: Application to Cerium Impurities

5. Constrained Density Functional Theory

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