Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations-Reference-Cited by-同舟云学术

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Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations

Published:2022-12-29 Issue:1 Volume:19 Page:211-220
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lew-Yee Juan Felipe Huan¹^ORCID,del Campo Jorge M.¹^ORCID,Piris Mario²³⁴^ORCID

Affiliation:

1. Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México CityC.P. 04510, México

2. Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), P.K. 1072, 20080Donostia, Euskadi, Spain

3. Donostia International Physics Center (DIPC), 20018Donostia, Euskadi, Spain

4. IKERBASQUE, Basque Foundation for Science, 48013Bilbao, Euskadi, Spain

Funder

Ministerio de Econom?a y Competitividad

Universidad Nacional Aut?noma de M?xico

Consejo Nacional de Ciencia y Tecnolog?a

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01093

Reference100 articles.

1. Hohenberg-Kohn theorem for nonlocal external potentials

2. Elementary properties of an energy functional of the first‐order reduced density matrix

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

4. Consequences of extending 1‐matrix energy functionals from pure–state representable to all ensemble representable 1 matrices

5. Goedecker, S.; Umrigar, C. J. In Many-electron densities and reduced density matrices; Cioslowski, J., Ed. Kluwer Academic/Plenum Publishers: New York, 2000; pp 165–181.

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