How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?-Reference-Cited by-同舟云学术

How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?

Published:2021 Issue:34 Volume:23 Page:18678-18685
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Akter Sharmin¹^ORCID,Vargas Jorge A.²^ORCID,Sharkas Kamal³^ORCID,Peralta Juan E.³^ORCID,Jackson Koblar A.³^ORCID,Baruah Tunna¹⁴^ORCID,Zope Rajendra R.¹⁴^ORCID

Affiliation:

1. Computational Science Program, The University of Texas at El Paso, El Paso, Texas, 79968, USA

2. Unidad Academica de Física, Universidad Autónoma de Zacatecas, Calz. Solidaridad Esq. Paseo de la Bufa S N, Zacatecas, C. P. 98060, Mexico

3. Physics Department and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant Michigan, 48859, USA

4. Department of Physics, The University of Texas at El Paso, El Paso, Texas, 79968, USA

Abstract

This article investigates the role of self-interaction error on the molecular polarizabilities calculated within the local spin density and generalized gradient approximations.

Funder

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06512A

Reference122 articles.

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2. Theory and applications of atomic and ionic polarizabilities

3. Atomic polarizabilities and shielding factors