Comprehensive benchmarking of density matrix functional approximations-Reference-Cited by-同舟云学术

Comprehensive benchmarking of density matrix functional approximations

Published:2017 Issue:35 Volume:19 Page:24029-24041
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Rodríguez-Mayorga Mauricio¹²³⁴⁵,Ramos-Cordoba Eloy¹²³⁴⁵^ORCID,Via-Nadal Mireia¹²³⁴⁵,Piris Mario¹²³⁴⁵,Matito Eduard¹²³⁴⁵^ORCID

Affiliation:

1. Kimika Fakultatea

2. Euskal Herriko Unibertsitatea UPV/EHU

3. and Donostia International Physics Center (DIPC)

4. P.K. 1072

5. 20080 Donostia

Abstract

Density matrix functional approximations under the microscope: they should pass a series of ten tests including the energy and other relevant properties.

Funder

Secretaría de Estado de Investigación, Desarrollo e Innovación

Ekonomiaren Garapen eta Lehiakortasun Saila, Eusko Jaurlaritza

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP03349D

Reference102 articles.

1. Hohenberg-Kohn theorem for nonlocal external potentials

2. Perspective on natural orbital functional theory

3. Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT)

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

5. Natural Orbital Functional for the Many-Electron Problem

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