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

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.
Authors:
ORCiD logo [1] ; ORCiD logo [1]
  1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, USA
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 30; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1461020

Hait, Diptarka, and Head-Gordon, Martin. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry. United Kingdom: N. p., Web. doi:10.1039/C8CP03569E.
Hait, Diptarka, & Head-Gordon, Martin. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry. United Kingdom. doi:10.1039/C8CP03569E.
Hait, Diptarka, and Head-Gordon, Martin. 2018. "How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry". United Kingdom. doi:10.1039/C8CP03569E.
@article{osti_1461020,
title = {How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry},
author = {Hait, Diptarka and Head-Gordon, Martin},
abstractNote = {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.},
doi = {10.1039/C8CP03569E},
journal = {Physical Chemistry Chemical Physics},
number = 30,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

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