Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionals-Reference-Cited by-同舟云学术

Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionals

Published:2016 Issue:31 Volume:18 Page:21024-21031
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Giesbertz Klaas J. H.¹²³⁴⁵

Affiliation:

1. Section of Theoretical Chemistry

2. Faculty of Exact Sciences

3. VU University

4. 1081 HV Amsterdam

5. The Netherlands

Abstract

One of the major computational bottlenecks in one-body reduced density matrix functional is the evaluation of the approximate functionals due to a 4-index transformation. For separable functionals, the 4-index transformation can be avoided which leads to a significant better scaling.

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00303F

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1. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

2. Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals

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4. Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation

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