Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations-Reference-Cited by-同舟云学术

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Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations

Published:2024-08-29 Issue: Volume: Page:
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Yao Yi-Fan¹,Su Neil Qiang¹^ORCID

Affiliation:

1. Center for Theoretical and Computational Chemistry, Frontiers Science Center for New Organic Matter, State Key Laboratory of Advanced Chemical Power Sources, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Department of Chemistry, Nankai University, Tianjin 300071, China

Funder

Fundamental Research Funds for the Central Universities

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c02182

Reference68 articles.

1. Hohenberg-Kohn theorem for nonlocal external potentials

2. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

3. Explicit approximate relation between reduced two- and one-particle density matrices

4. Natural Orbital Functional for the Many-Electron Problem

5. Effective Potential for Natural Spin Orbitals

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