Reworking the Tao–Mo Exchange–Correlation Functional. III. Improved Deorbitalization Strategy and Faithful Deorbitalization-Reference-Cited by-同舟云学术

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Reworking the Tao–Mo Exchange–Correlation Functional. III. Improved Deorbitalization Strategy and Faithful Deorbitalization

Published:2024-07-12 Issue:29 Volume:128 Page:6010-6018
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Francisco H.¹^ORCID,Cancio A. C.²,Trickey S. B.³^ORCID

Affiliation:

1. Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, United States

2. Department of Physics and Astronomy, Ball State University, Muncie, Indiana 47306, United States

3. Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c02635

Reference31 articles.

1. Reworking the Tao–Mo exchange-correlation functional. I. Reconsideration and simplification

2. Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization

3. Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

4. Deorbitalized meta-GGA exchange-correlation functionals in solids

5. Spin-density gradient expansion for the kinetic energy

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