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

Abstract

Static polarizabilities are the first response of the electron density to electric fields, and are therefore important for predicting intermolecular and molecule-field interactions. They also offer a global measure of the accuracy of the treatment of excited states by density functionals in a formally exact manner. We have developed a database of benchmark static polarizabilities for 132 small species at equilibrium geometry, using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit), for the purpose of developing and assessing density functionals. The performance of 60 popular and recent functionals are also assessed, which indicates that double hybrid functionals perform the best, having RMS relative errors in the range of 2.5-3.8%. Many hybrid functionals also give quite reasonable estimates with 4-5% RMS relative error. A few meta-GGAs like mBEEF and MVS yield performance comparable to hybrids, indicating potential for improved excited state predictions relative to typical local functionals. Some recent functionals however are found to be prone to catastrophic failure (possibly as a consequence of overparameterization), indicating a need for caution in applying these.

Authors:
ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Univ. of California, Berkeley, CA (United States). Kenneth S. Pitzer Center for Theoretical Chemistry, Dept. of Chemistry
  2. Univ. of California, Berkeley, CA (United States). Kenneth S. Pitzer Center for Theoretical Chemistry, Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1476598
Alternate Identifier(s):
OSTI ID: 1461020
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 20; Journal Issue: 30; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

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 States: N. p., 2018. Web. doi:10.1039/c8cp03569e.
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Hait, Diptarka, & Head-Gordon, Martin. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry. United States. https://doi.org/10.1039/c8cp03569e
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Hait, Diptarka, and Head-Gordon, Martin. Mon . "How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry". United States. https://doi.org/10.1039/c8cp03569e. https://www.osti.gov/servlets/purl/1476598.
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@article{osti_1476598,
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 are therefore important for predicting intermolecular and molecule-field interactions. They also offer a global measure of the accuracy of the treatment of excited states by density functionals in a formally exact manner. We have developed a database of benchmark static polarizabilities for 132 small species at equilibrium geometry, using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit), for the purpose of developing and assessing density functionals. The performance of 60 popular and recent functionals are also assessed, which indicates that double hybrid functionals perform the best, having RMS relative errors in the range of 2.5-3.8%. Many hybrid functionals also give quite reasonable estimates with 4-5% RMS relative error. A few meta-GGAs like mBEEF and MVS yield performance comparable to hybrids, indicating potential for improved excited state predictions relative to typical local functionals. Some recent functionals however are found to be prone to catastrophic failure (possibly as a consequence of overparameterization), indicating a need for caution in applying these.},
doi = {10.1039/c8cp03569e},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 30,
volume = 20,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}
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https://doi.org/10.1039/c8cp03569e
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Figures / Tables:

Table 1 Table 1: RMS relative errors (RMSRE), mean relative errors (MRE) and maximum magnitude relative errors (MAX) for electronic structure methods over the dataset, expressed as percentages. The RMSRE of the spin-polarized (SP) and non-spin polarized (NSP) subsets of the dataset are also reported separately. Additionally, the difference between the RMSmore » relative errors of the components αii with the largest and smallest RMS relative errors is reported under DIFF. WFT stands for wave function theory, LSDA for local spin density approximation, GGA for generalized gradient approximation, mGGA for meta-GGA, hGGA for hybrid GGA, hmGGA for hybrid meta-GGA, dhGGA for double hybrid GGA and dhmGGA for double hybrid meta-GGA.« less
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    ACCDB: A collection of chemistry databases for broad computational purposes: ACCDB: A Collection of Chemistry DataBases for Broad Computational Purposes
    journal, December 2018

    • Morgante, Pierpaolo; Peverati, Roberto
    • Journal of Computational Chemistry, Vol. 40, Issue 6
    • DOI: 10.1002/jcc.25761

    The Role of Computational Chemistry in the Experimental Determination of the Dipole Moment of Molecules in Solution
    journal, June 2019

    • Cammi, Roberto
    • Journal of Computational Chemistry, Vol. 40, Issue 26
    • DOI: 10.1002/jcc.26009

    Fully numerical Hartree‐Fock and density functional calculations. I. Atoms
    journal, April 2019

    • Lehtola, Susi
    • International Journal of Quantum Chemistry, Vol. 119, Issue 19
    • DOI: 10.1002/qua.25945

    Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
    journal, November 2018

    Statistically representative databases for density functional theory via data science
    journal, January 2019

    • Morgante, Pierpaolo; Peverati, Roberto
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 35
    • DOI: 10.1039/c9cp03211h

    Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations
    journal, January 2019

    • Hait, Diptarka; Rettig, Adam; Head-Gordon, Martin
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 39
    • DOI: 10.1039/c9cp04452c

    Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H 2
    journal, March 2019

    • Hait, Diptarka; Rettig, Adam; Head-Gordon, Martin
    • The Journal of Chemical Physics, Vol. 150, Issue 9
    • DOI: 10.1063/1.5080122

    Accurate molecular polarizabilities with coupled cluster theory and machine learning
    journal, February 2019

    • Wilkins, David M.; Grisafi, Andrea; Yang, Yang
    • Proceedings of the National Academy of Sciences, Vol. 116, Issue 9
    • DOI: 10.1073/pnas.1816132116

    Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction
    journal, July 2019

    Laser-induced dynamics of molecules with strong nuclear quadrupole coupling
    text, January 2019

    • Yachmenev, Andrey; Thesing, Linda Vanessa; Küpper, Jochen
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2019-05600

    Laser-induced dynamics of molecules with strong nuclear quadrupole coupling
    journal, December 2019

    • Yachmenev, Andrey; Thesing, Linda V.; Küpper, Jochen
    • The Journal of Chemical Physics, Vol. 151, Issue 24
    • DOI: 10.1063/1.5133837

    Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
    journal, November 2018

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