Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations

Lehtola, Susi; Head-Gordon, Martin; Jónsson, Hannes

doi:10.1021/acs.jctc.6b00347

Title: Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations

Journal Article · Tue Jun 14 00:00:00 EDT 2016 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.6b00347· OSTI ID:1478340

Lehtola, Susi ^[1]; Head-Gordon, Martin ^[2]; Jónsson, Hannes ^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Univ. of Iceland, Reykjavík (Iceland); Aalto Univ., Espoo (Finland). Dept. of Applied Physics

Implentation of seminumerical stability analysis for calculations using the Perdew-Zunger self-interaction correction is described. It is shown that real-valued solutions of the Perdew-Zunger equations for gas phase atoms are unstable with respect to imaginary orbital rotations, confirming that a proper implementation of the correction requires complex-valued orbitals. The orbital density dependence of the self-interaction corrected functional is found to lead to multiple local minima in the case of the acrylic acid, H₆, and benzene molecules. Finally, in the case of benzene, symmetry breaking that results in incorrect ground state geometry is found to occur, erroneously leading to alternating bond lengths in the molecule.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1478340

Journal Information:: Journal of Chemical Theory and Computation, Vol. 12, Issue 7; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 51 works

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The diamine cation is not a chemical example where density functional theory fails Ali, Zulfikhar A.; Aquino, Fredy W.; Wong, Bryan M. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07266-y	journal	November 2018
Stretched or noded orbital densities and self-interaction correction in density functional theory Shahi, Chandra; Bhattarai, Puskar; Wagle, Kamal The Journal of Chemical Physics, Vol. 150, Issue 17 https://doi.org/10.1063/1.5087065	journal	May 2019
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian Molecules, Vol. 25, Issue 5 https://doi.org/10.3390/molecules25051218	journal	March 2020
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction Zope, Rajendra R.; Yamamoto, Yoh; Diaz, Carlos M. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5129533	journal	December 2019
Fully numerical Hartree‐Fock and density functional calculations. II. Diatomic molecules Lehtola, Susi International Journal of Quantum Chemistry, Vol. 119, Issue 19 https://doi.org/10.1002/qua.25944	journal	April 2019
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation: Fermi-Löwdin Orbital Self-interaction Corrected Density Functional Theory: Ionization Potentials and Enthalpies of Formation Schwalbe, Sebastian; Hahn, Torsten; Liebing, Simon Journal of Computational Chemistry, Vol. 39, Issue 29 https://doi.org/10.1002/jcc.25586	journal	October 2018
Fully numerical Hartree‐Fock and density functional calculations. I. Atoms Lehtola, Susi International Journal of Quantum Chemistry, Vol. 119, Issue 19 https://doi.org/10.1002/qua.25945	journal	April 2019
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction Trepte, Kai; Schwalbe, Sebastian; Hahn, Torsten Journal of Computational Chemistry, Vol. 40, Issue 6 https://doi.org/10.1002/jcc.25767	journal	December 2018
Fully numerical Hartree-Fock and density functional calculations. I. Atoms Lehtola, Susi arXiv https://doi.org/10.48550/arxiv.1810.11651	text	January 2018
Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules Lehtola, Susi arXiv https://doi.org/10.48550/arxiv.1810.11653	text	January 2018
The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails Ali, Zulfikhar A.; Aquino, Fredy W.; Wong, Bryan M. arXiv https://doi.org/10.48550/arxiv.1812.08876	text	January 2018
An overview of self-consistent field calculations within finite basis sets Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian arXiv https://doi.org/10.48550/arxiv.1912.12029	text	January 2019

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