Bilinear Constraints upon the Correlation Contribution to the Electron–Electron Repulsion Energy as a Functional of the One-Electron Reduced Density Matrix-Reference-Cited by-同舟云学术

Bilinear Constraints upon the Correlation Contribution to the Electron–Electron Repulsion Energy as a Functional of the One-Electron Reduced Density Matrix

Published:2019-07-11 Issue:9 Volume:15 Page:4862-4872
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Cioslowski Jerzy¹^ORCID,Mihálka Zsuzsanna É.²³,Szabados Ágnes²

Affiliation:

1. Institute of Physics, University of Szczecin, Wielkopolska 15, 70-451 Szczecin, Poland

2. Laboratory of Theoretical Chemistry, Institute of Chemistry, Faculty of Science, ELTE Eötvös Loránd University, POB 32, H-1518 Budapest, Hungary

3. Hevesy György Ph.D. School of Chemistry, Faculty of Science, ELTE Eötvös Loránd University, POB 32, H-1518 Budapest, Hungary

Funder

Narodowe Centrum Nauki

Emberi Eroforr?sok Miniszt?riuma

National Research, Development and Innovation Office

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00443

Reference58 articles.

1. Explicitly Correlated Electrons in Molecules

2. Theory and application of explicitly correlated Gaussians

3. Self-Consistent Equations Including Exchange and Correlation Effects

4. Two-Electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics

5. Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4+

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