Variational fitting of the Fock exchange potential with modified Cholesky decomposition-Reference-Cited by-同舟云学术

Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Published:2020-10-07 Issue:13 Volume:153 Page:134112
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Pedroza-Montero Jesús Naín¹^ORCID,Delesma Francisco Antonio¹^ORCID,Morales José Luis²,Calaminici Patrizia¹²^ORCID,Köster Andreas M.¹²

Affiliation:

1. Programa de Doctorado en Nanociencias y Nanotecnología, Cinvestav, Av. Instituto Politécnico Nacional, 2508, A.P. 14740, Ciudad de México 07000, Mexico

2. Departamento de Química, Cinvestav, Av. Instituto Politécnico Nacional, 2508, A.P. 14740, Ciudad de México 07000, Mexico

Funder

SEP-Cinvestav

Consejo Nacional de Ciencia y Tecnología

SENER-CONACYT

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0020084

Reference38 articles.

1. An implementation of RI–SCF on parallel computers

2. Assessment of the quality of orbital energies in resolution-of-the-identity Hartree–Fock calculations using deMon auxiliary basis sets

3. Fast Hartree–Fock theory using local density fitting approximations

4. Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

5. Robust and efficient variational fitting of Fock exchange

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