How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry-Reference-Cited by-同舟云学术

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Published:2018 Issue:30 Volume:20 Page:19800-19810
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hait Diptarka¹²³⁴⁵^ORCID,Head-Gordon Martin¹²³⁴⁵^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry

2. Department of Chemistry

3. University of California

4. Berkeley

5. USA

Abstract

Static polarizabilities are the first response of the electron density to electric fields, and offer a formally exact measure of the accuracy of excited states. We have developed a benchmark database of polarizabilities and have assessed the performance of 60 popular and recent functionals in predicting them.

Funder

University of California Berkeley

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/2018/CP/C8CP03569E

Reference110 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Perspective: Fifty years of density-functional theory in chemical physics