Exploiting the Hessian for a Better Convergence of the SCF-RDMFT Procedure-Reference-Cited by-同舟云学术

Exploiting the Hessian for a Better Convergence of the SCF-RDMFT Procedure

Published:2024-04-26 Issue:9 Volume:20 Page:3669-3682
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Cartier Nicolas G.¹^ORCID,Giesbertz Klaas J. H.¹^ORCID

Affiliation:

1. Department of Chemistry & Pharmaceutical Sciences and Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00118

Reference75 articles.

1. Conceptual Density Functional Theory

2. Density Functional Theory of Electronic Structure

3. A Quantum Chemical View of Density Functional Theory

4. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations;The Journal of Physical Chemistry A;2024-08-29

2. Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain;The Journal of Chemical Physics;2024-08-15

3. Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches;The Journal of Chemical Physics;2024-06-26