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

Akter, Sharmin; Vargas, Jorge A.; Sharkas, Kamal; Peralta, Juan E.; Jackson, Koblar A.; Baruah, Tunna; Zope, Rajendra R.

doi:10.1039/d0cp06512a

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

Journal Article · Tue Aug 10 00:00:00 EDT 2021 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d0cp06512a· OSTI ID:1850803

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Univ. of Texas at El Paso, TX (United States); OSTI
Unidad Academica de Física, Universidad Autónoma de Zacatecas (Mexico)
Central Michigan Univ., Mount Pleasant, MI (United States)
Univ. of Texas at El Paso, TX (United States)

Herein, we examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we utilize a database of 132 molecules taken from a recent benchmark study [Hait and Head-Gordon, Phys. Chem. Chem. Phys., 2018, 20, 19800] to assess the influence of SIE on polarizabilities by comparing results with accurate reference data. Our results confirm that the general overestimation of molecular polarizabilities by these density functional approximations can be attributed to SIE. However, removing SIE using the Perdew–Zunger self-interaction-correction (PZ-SIC) method, implemented using the Fermi–Löwdin Orbital SIC approach, leads to an underestimation of molecular polarizabilities, showing that PZ-SIC overcorrects when combined with LSDA or GGA. Application of a recently proposed locally scaled SIC [Zope, et al., J. Chem. Phys., 2019, 151, 214108] is found to provide more accurate polarizabilities. We attribute this to the ability of the local scaling scheme to selectively correct for SIE in the regions of space where the correction is needed most.

View Accepted Manuscript (DOE)

Research Organization:: Central Michigan Univ., Mount Pleasant, MI (United States); Univ. of Texas at El Paso, TX (United States)

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

Grant/Contract Number:: SC0002168; SC0018331

OSTI ID:: 1850803

Alternate ID(s):: OSTI ID: 1813895

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 34 Vol. 23; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (112)

Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods Pederson, M. R.; Porezag, D. V.; Kortus, J. physica status solidi (b), Vol. 217, Issue 1 https://doi.org/10.1002/(SICI)1521-3951(200001)217:1<197::AID-PSSB197>3.0.CO;2-B	journal	January 2000
Novel method of self-interaction corrections in density functional calculations Lundin, Urban; Eriksson, Olle International Journal of Quantum Chemistry, Vol. 81, Issue 4 https://doi.org/10.1002/1097-461X(2001)81:4<247::AID-QUA1>3.0.CO;2-9	journal	January 2001
Regional self-interaction correction of density functional theory Tsuneda, Takao; Kamiya, Muneaki; Hirao, Kimihiko Journal of Computational Chemistry, Vol. 24, Issue 13 https://doi.org/10.1002/jcc.10279	journal	August 2003
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
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
Comparative study of unscreened and screened molecular static linear polarizability in the Hartree–Fock, hybrid-density functional, and density functional models Zope, Rajendra R.; Baruah, Tunna; Pederson, Mark R. International Journal of Quantum Chemistry, Vol. 108, Issue 2 https://doi.org/10.1002/qua.21458	journal	January 2007
Localized orbitals and the Fermi hole Luken, William L.; Beratan, David N. Theoretica Chimica Acta, Vol. 61, Issue 3 https://doi.org/10.1007/BF00550971	journal	January 1982
Localized orbitals based on the fermi hole Luken, William L.; Culberson, John C. Theoretica Chimica Acta, Vol. 66, Issue 5 https://doi.org/10.1007/BF00554785	journal	January 1984
Quadratically convergent calculation of localized molecular orbitals Leonard, Joseph M.; Luken, William L. Theoretica Chimica Acta, Vol. 62, Issue 2 https://doi.org/10.1007/BF00581477	journal	January 1982
Long-range and short-range Coulomb correlation effects as simulated by Hartree-Fock, local density approximation, and generalized gradient approximation exchange functionals Polo, Victor; Gräfenstein, Jürgen; Kraka, Elfi Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 109, Issue 1 https://doi.org/10.1007/s00214-002-0398-y	journal	February 2003
Inclusion of exact exchange for self-interaction corrected H 3 density functional potential energy surface Csonka, Gabor I.; Johnson, Benny G. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 99, Issue 3 https://doi.org/10.1007/s002140050318	journal	May 1998
Atomic Compton profiles within different exchange-only theories Zope, Rajendra R.; Harbola, Manoj K.; Pathak, Rajeev K. The European Physical Journal D - Atomic, Molecular and Optical Physics, Vol. 7, Issue 2 https://doi.org/10.1007/s100530050360	journal	September 1999
Theoretical investigation of the polarizability of small metal clusters Harbola, Manoj K. Solid State Communications, Vol. 98, Issue 7 https://doi.org/10.1016/0038-1098(95)00813-6	journal	May 1996
Self-interaction correction of localized bands within the LMTO-ASA band structure method Szotek, Z.; Temmerman, W. M.; Winter, H. Physica B: Condensed Matter, Vol. 172, Issue 1-2 https://doi.org/10.1016/0921-4526(91)90411-7	journal	June 1991
Improved Slater approximation to SIC–OEP Messud, J.; Dinh, P. M.; Reinhard, P. -G. Chemical Physics Letters, Vol. 461, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.07.002	journal	August 2008
Polarizabilities as a test of localized approximations to the self-interaction correction Messud, J.; Wang, Z.; Dinh, P. M. Chemical Physics Letters, Vol. 479, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.08.027	journal	September 2009
Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species Brakestad, Anders; Jensen, Stig Rune; Wind, Peter Journal of Chemical Theory and Computation, Vol. 16, Issue 8 https://doi.org/10.1021/acs.jctc.0c00128	journal	June 2020
Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew–Zunger Self-Interaction Correction to Density Functional Theory Lehtola, Susi; Jónsson, Elvar Ö.; Jónsson, Hannes Journal of Chemical Theory and Computation, Vol. 12, Issue 9 https://doi.org/10.1021/acs.jctc.6b00622	journal	August 2016
On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method Withanage, Kushantha P. K.; Trepte, Kai; Peralta, Juan E. Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00344	journal	June 2018
Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation Sharkas, Kamal; Li, Lin; Trepte, Kai The Journal of Physical Chemistry A, Vol. 122, Issue 48 https://doi.org/10.1021/acs.jpca.8b09940	journal	November 2018
Density functional theory predictions of polarizabilities and first- and second-order hyperpolarizabilities for molecular systems Matsuzawa, Nobuyuki; Dixon, David A. The Journal of Physical Chemistry, Vol. 98, Issue 10 https://doi.org/10.1021/j100061a008	journal	March 1994
Phosphorus NMR Chemical Shifts with Self-Interaction Free, Gradient-Corrected DFT Patchkovskii, Serguei; Ziegler, Tom The Journal of Physical Chemistry A, Vol. 106, Issue 6 https://doi.org/10.1021/jp014184v	journal	February 2002
Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities Hickey, A. Leif; Rowley, Christopher N. The Journal of Physical Chemistry A, Vol. 118, Issue 20 https://doi.org/10.1021/jp502475e	journal	May 2014
Ab Initio Studies of Properties of Small Potassium Clusters Banerjee, Arup; Ghanty, Tapan K.; Chakrabarti, Aparna The Journal of Physical Chemistry A, Vol. 112, Issue 48 https://doi.org/10.1021/jp807571a	journal	December 2008
New Scale of Atomic Orbital Radii and Its Relationship with Polarizability, Electronegativity, Other Atomic Properties, and Bond Energies of Diatomic Molecules Ghanty, Tapan K.; Ghosh, Swapan K. The Journal of Physical Chemistry, Vol. 100, Issue 43 https://doi.org/10.1021/jp962092d	journal	January 1996
Static Dipole Polarizabilities through Density Functional Methods Fuentealba, P.; Simón-Manso, Y. The Journal of Physical Chemistry A, Vol. 101, Issue 23 https://doi.org/10.1021/jp963903g	journal	June 1997
Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals Gräfenstein, Jürgen; Kraka, Elfi; Cremer, Dieter Phys. Chem. Chem. Phys., Vol. 6, Issue 6 https://doi.org/10.1039/B311840A	journal	January 2004
One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation Schmidt, Tobias; Kraisler, Eli; Kronik, Leeor Phys. Chem. Chem. Phys., Vol. 16, Issue 28 https://doi.org/10.1039/C3CP55433C	journal	January 2014
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry Hait, Diptarka; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 20, Issue 30 https://doi.org/10.1039/C8CP03569E	journal	January 2018
Importance of self-interaction-error removal in density functional calculations on water cluster anions Vargas, Jorge; Ufondu, Peter; Baruah, Tunna Physical Chemistry Chemical Physics, Vol. 22, Issue 7 https://doi.org/10.1039/C9CP06106A	journal	January 2020
Local self-interaction correction method with a simple scaling factor Romero, Selim; Yamamoto, Yoh; Baruah, Tunna Physical Chemistry Chemical Physics, Vol. 23, Issue 3 https://doi.org/10.1039/D0CP06282K	journal	January 2021
Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials Garza, Jorge; Vargas, Rubicelia; Nichols, Jeffrey A. The Journal of Chemical Physics, Vol. 114, Issue 2 https://doi.org/10.1063/1.1327269	journal	January 2001
Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory Patchkovskii, S.; Autschbach, J.; Ziegler, T. The Journal of Chemical Physics, Vol. 115, Issue 1 https://doi.org/10.1063/1.1370527	journal	July 2001
Improving “difficult” reaction barriers with self-interaction corrected density functional theory Patchkovskii, Serguei; Ziegler, Tom The Journal of Chemical Physics, Vol. 116, Issue 18 https://doi.org/10.1063/1.1468640	journal	May 2002
On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies Grüning, Myrta; Gritsenko, Oleg V.; van Gisbergen, Stan J. A. The Journal of Chemical Physics, Vol. 116, Issue 22 https://doi.org/10.1063/1.1476007	journal	June 2002
The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits Gräfenstein, Jürgen; Kraka, Elfi; Cremer, Dieter The Journal of Chemical Physics, Vol. 120, Issue 2 https://doi.org/10.1063/1.1630017	journal	January 2004
Effect of the Perdew–Zunger self-interaction correction on the thermochemical performance of approximate density functionals Vydrov, Oleg A.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 17 https://doi.org/10.1063/1.1794633	journal	January 2004
Ionization potentials and electron affinities in the Perdew–Zunger self-interaction corrected density-functional theory Vydrov, Oleg A.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 122, Issue 18 https://doi.org/10.1063/1.1897378	journal	May 2005
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear? Lundberg, Marcus; Siegbahn, Per E. M. The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1926277	journal	June 2005
Effect of self-interaction error in the evaluation of the bond length alternation in trans -polyacetylene using density-functional theory Ciofini, I.; Adamo, C.; Chermette, H. The Journal of Chemical Physics, Vol. 123, Issue 12 https://doi.org/10.1063/1.2047447	journal	September 2005
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions Vydrov, Oleg A.; Scuseria, Gustavo E.; Perdew, John P. The Journal of Chemical Physics, Vol. 124, Issue 9 https://doi.org/10.1063/1.2176608	journal	March 2006
A simple method to selectively scale down the self-interaction correction Vydrov, Oleg A.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 124, Issue 19 https://doi.org/10.1063/1.2204599	journal	May 2006
Many-electron self-interaction error in approximate density functionals Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2403848	journal	November 2006
Improved exchange-correlation potential for polarizability and dissociation in density functional theory Maitra, Neepa T.; van Faassen, Meta The Journal of Chemical Physics, Vol. 126, Issue 19 https://doi.org/10.1063/1.2741243	journal	May 2007
Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters Banerjee, Arup; Chakrabarti, Aparna; Ghanty, Tapan K. The Journal of Chemical Physics, Vol. 127, Issue 13 https://doi.org/10.1063/1.2774976	journal	October 2007
Self-interaction correction and the optimized effective potential Körzdörfer, T.; Kümmel, S.; Mundt, M. The Journal of Chemical Physics, Vol. 129, Issue 1 https://doi.org/10.1063/1.2944272	journal	July 2008
Localized and canonical atomic orbitals in self‐interaction corrected local density functional approximation Pederson, Mark R.; Lin, Chun C. The Journal of Chemical Physics, Vol. 88, Issue 3 https://doi.org/10.1063/1.454104	journal	February 1988
Comparison of self‐consistent calculations of the static polarizability of atoms and molecules Moullet, I.; Martins, José Luís The Journal of Chemical Physics, Vol. 92, Issue 1 https://doi.org/10.1063/1.458455	journal	January 1990
Self‐interaction corrected density functionals and the structure of metal clusters Fois, Ettore S.; Penman, James I.; Madden, Paul A. The Journal of Chemical Physics, Vol. 98, Issue 8 https://doi.org/10.1063/1.464828	journal	April 1993
Comparison of local‐density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities Guan, Jingang; Duffy, Patrick; Carter, Jonathan T. The Journal of Chemical Physics, Vol. 98, Issue 6 https://doi.org/10.1063/1.464979	journal	March 1993
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules Klüpfel, Simon; Klüpfel, Peter; Jónsson, Hannes The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4752229	journal	September 2012
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains Champagne, Benoı̂t; Perpète, Eric A.; van Gisbergen, Stan J. A. The Journal of Chemical Physics, Vol. 109, Issue 23 https://doi.org/10.1063/1.477731	journal	December 1998
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A. The Journal of Chemical Physics, Vol. 112, Issue 3 https://doi.org/10.1063/1.480688	journal	January 2000
The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A. The Journal of Chemical Physics, Vol. 112, Issue 18 https://doi.org/10.1063/1.481421	journal	May 2000
Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: A model study Vargas, Jorge; Springborg, Michael; Kirtman, Bernard The Journal of Chemical Physics, Vol. 140, Issue 5 https://doi.org/10.1063/1.4864038	journal	February 2014
Communication: Self-interaction correction with unitary invariance in density functional theory Pederson, Mark R.; Ruzsinszky, Adrienn; Perdew, John P. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4869581	journal	March 2014
Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms Pederson, Mark R. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907592	journal	February 2015
How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations? Thakkar, Ajit J.; Wu, Taozhe The Journal of Chemical Physics, Vol. 143, Issue 14 https://doi.org/10.1063/1.4932594	journal	October 2015
Self-interaction corrections applied to Mg-porphyrin, C ₆₀ , and pentacene molecules Pederson, Mark R.; Baruah, Tunna; Kao, Der-you The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4947042	journal	April 2016
Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr Kao, Der-you; Withanage, Kushantha; Hahn, Torsten The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4996498	journal	October 2017
Single-reference coupled cluster theory for multi-reference problems Margraf, Johannes T.; Perera, Ajith; Lutz, Jesse J. The Journal of Chemical Physics, Vol. 147, Issue 18 https://doi.org/10.1063/1.5003128	journal	November 2017
Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings Joshi, Rajendra P.; Trepte, Kai; Withanage, Kushantha P. K. The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5050809	journal	October 2018
Perdew-Zunger self-interaction correction: How wrong for uniform densities and large- Z atoms? Santra, Biswajit; Perdew, John P. The Journal of Chemical Physics, Vol. 150, Issue 17 https://doi.org/10.1063/1.5090534	journal	May 2019
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory Johnson, Alexander I.; Withanage, Kushantha P. K.; Sharkas, Kamal The Journal of Chemical Physics, Vol. 151, Issue 17 https://doi.org/10.1063/1.5125205	journal	November 2019
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
Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions Yamamoto, Yoh; Romero, Selim; Baruah, Tunna The Journal of Chemical Physics, Vol. 152, Issue 17 https://doi.org/10.1063/5.0004738	journal	May 2020
A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation Bhattarai, Puskar; Wagle, Kamal; Shahi, Chandra The Journal of Chemical Physics, Vol. 152, Issue 21 https://doi.org/10.1063/5.0010375	journal	June 2020
PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction Schwalbe, Sebastian; Fiedler, Lenz; Kraus, Jakob The Journal of Chemical Physics, Vol. 153, Issue 8 https://doi.org/10.1063/5.0012519	journal	August 2020
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods Akter, Sharmin; Yamamoto, Yoh; Diaz, Carlos M. The Journal of Chemical Physics, Vol. 153, Issue 16 https://doi.org/10.1063/5.0025601	journal	October 2020
Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals Diaz, Carlos M.; Suryanarayana, Phanish; Xu, Qimen The Journal of Chemical Physics, Vol. 154, Issue 8 https://doi.org/10.1063/5.0031341	journal	February 2021
Density-related properties from self-interaction corrected density functional theory calculations Withanage, Kushantha P. K.; Bhattarai, Puskar; Peralta, Juan E. The Journal of Chemical Physics, Vol. 154, Issue 2 https://doi.org/10.1063/5.0034545	journal	January 2021
Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction Bhattarai, Puskar; Santra, Biswajit; Wagle, Kamal The Journal of Chemical Physics, Vol. 154, Issue 9 https://doi.org/10.1063/5.0041646	journal	March 2021
Self-interaction error overbinds water clusters but cancels in structural energy differences Sharkas, Kamal; Wagle, Kamal; Santra, Biswajit Proceedings of the National Academy of Sciences, Vol. 117, Issue 21 https://doi.org/10.1073/pnas.1921258117	journal	May 2020
Atomic polarizabilities and shielding factors Dalgarno, A. Advances in Physics, Vol. 11, Issue 44 https://doi.org/10.1080/00018736200101302	journal	October 1962
Electron correlation and the self-interaction error of density functional theory Polo, Victor; Kraka, Elfi; Cremer, Dieter Molecular Physics, Vol. 100, Issue 11 https://doi.org/10.1080/00268970110111788	journal	June 2002
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities Sałek ¶, Paweł; Helgaker *, Trygve; Vahtras, Olav Molecular Physics, Vol. 103, Issue 2-3 https://doi.org/10.1080/00268970412331319254	journal	January 2005
Influence of the long-range exchange effect on dynamic polarizability Sekino *, Hideo; Maeda, Yasuyuki; Kamiya, Muneaki Molecular Physics, Vol. 103, Issue 15-16 https://doi.org/10.1080/00268970500083994	journal	August 2005
Theory and applications of atomic and ionic polarizabilities Mitroy, J.; Safronova, M. S.; Clark, Charles W. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 43, Issue 20 https://doi.org/10.1088/0953-4075/43/20/202001	journal	October 2010
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction Withanage, Kushantha P. K.; Akter, Sharmin; Shahi, Chandra Physical Review A, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevA.100.012505	journal	July 2019
Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation Diaz, Carlos M.; Baruah, Tunna; Zope, Rajendra R. Physical Review A, Vol. 103, Issue 4 https://doi.org/10.1103/PhysRevA.103.042811	journal	April 2021
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory Krieger, J. B.; Li, Yan; Iafrate, G. J. Physical Review A, Vol. 45, Issue 1 https://doi.org/10.1103/PhysRevA.45.101	journal	January 1992
Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory Krieger, J. B.; Li, Yan; Iafrate, G. J. Physical Review A, Vol. 46, Issue 9 https://doi.org/10.1103/PhysRevA.46.5453	journal	November 1992
Self-consistent calculations of atomic properties using self-interaction-free exchange-only Kohn-Sham potentials Li, Yan; Krieger, J. B.; Iafrate, G. J. Physical Review A, Vol. 47, Issue 1 https://doi.org/10.1103/PhysRevA.47.165	journal	January 1993
Exchange-correlation potential with correct asymptotic behavior van Leeuwen, R.; Baerends, E. J. Physical Review A, Vol. 49, Issue 4 https://doi.org/10.1103/PhysRevA.49.2421	journal	April 1994
Positron binding: A positron-density viewpoint Baruah, Tunna; Zope, Rajendra R.; Kshirsagar, Anjali Physical Review A, Vol. 50, Issue 3 https://doi.org/10.1103/PhysRevA.50.2191	journal	September 1994
Electron-correlation effects on the static longitudinal polarizability of polymeric chains Champagne, Benoît; Mosley, David H.; Vrac̆ko, Marjan Physical Review A, Vol. 52, Issue 1 https://doi.org/10.1103/PhysRevA.52.178	journal	July 1995
Critical assessment of the self-interaction-corrected–local-density-functional method and its algorithmic implementation Goedecker, S.; Umrigar, C. J. Physical Review A, Vol. 55, Issue 3 https://doi.org/10.1103/PhysRevA.55.1765	journal	March 1997
Optimization of Gaussian basis sets for density-functional calculations Porezag, Dirk; Pederson, Mark R. Physical Review A, Vol. 60, Issue 4 https://doi.org/10.1103/PhysRevA.60.2840	journal	October 1999
Momentum-space properties of atoms: Application of the generalized-gradient approximation Zope, Rajendra R. Physical Review A, Vol. 62, Issue 6 https://doi.org/10.1103/PhysRevA.62.064501	journal	November 2000
Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters van Gisbergen, S. J. A.; Pacheco, J. M.; Baerends, E. J. Physical Review A, Vol. 63, Issue 6 https://doi.org/10.1103/PhysRevA.63.063201	journal	May 2001
Understanding and correcting the self-interaction error in the electrical response of hydrogen chains Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. Physical Review A, Vol. 77, Issue 6 https://doi.org/10.1103/PhysRevA.77.060502	journal	June 2008
Simple charge-transfer model to explain the electrical response of hydrogen chains Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. Physical Review A, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevA.78.022513	journal	August 2008
Full self-consistency in the Fermi-orbital self-interaction correction Yang, Zeng-hui; Pederson, Mark R.; Perdew, John P. Physical Review A, Vol. 95, Issue 5 https://doi.org/10.1103/PhysRevA.95.052505	journal	May 2017
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Variational mesh for quantum-mechanical simulations Pederson, Mark R.; Jackson, Koblar A. Physical Review B, Vol. 41, Issue 11 https://doi.org/10.1103/PhysRevB.41.7453	journal	April 1990
Accurate forces in a local-orbital approach to the local-density approximation Jackson, Koblar; Pederson, Mark R. Physical Review B, Vol. 42, Issue 6 https://doi.org/10.1103/PhysRevB.42.3276	journal	August 1990
Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules Pederson, Mark R.; Quong, Andrew A. Physical Review B, Vol. 46, Issue 20 https://doi.org/10.1103/PhysRevB.46.13584	journal	November 1992
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Self-interaction corrections in semiconductors Rieger, Martin M.; Vogl, P. Physical Review B, Vol. 52, Issue 23 https://doi.org/10.1103/PhysRevB.52.16567	journal	December 1995
Polarizability of molecular chains: A self-interaction correction approach Pemmaraju, C. D.; Sanvito, S.; Burke, K. Physical Review B, Vol. 77, Issue 12 https://doi.org/10.1103/PhysRevB.77.121204	journal	March 2008
Time-Dependent Density-Functional Theory with a Self-Interaction Correction Messud, J.; Dinh, P. M.; Reinhard, P. -G. Physical Review Letters, Vol. 101, Issue 9 https://doi.org/10.1103/PhysRevLett.101.096404	journal	August 2008
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains van Gisbergen, S. J. A.; Schipper, P. R. T.; Gritsenko, O. V. Physical Review Letters, Vol. 83, Issue 4 https://doi.org/10.1103/PhysRevLett.83.694	journal	July 1999
Electrical Response of Molecular Chains from Density Functional Theory Kümmel, Stephan; Kronik, Leeor; Perdew, John P. Physical Review Letters, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevLett.93.213002	journal	November 2004
Density Functional Theory with Correct Long-Range Asymptotic Behavior Baer, Roi; Neuhauser, Daniel Physical Review Letters, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevLett.94.043002	journal	February 2005
The Normal Constants of Motion in Quantum Mechanics Treated by Projection Technique Löwdin, Per-Olov Reviews of Modern Physics, Vol. 34, Issue 3 https://doi.org/10.1103/RevModPhys.34.520	journal	July 1962
Orbital-dependent density functionals: Theory and applications Kümmel, Stephan; Kronik, Leeor Reviews of Modern Physics, Vol. 80, Issue 1 https://doi.org/10.1103/RevModPhys.80.3	journal	January 2008
Density functional theory: Its origins, rise to prominence, and future Jones, R. O. Reviews of Modern Physics, Vol. 87, Issue 3 https://doi.org/10.1103/RevModPhys.87.897	journal	August 2015
The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme Kao, Der-you; Pederson, Mark; Hahn, Torsten Magnetochemistry, Vol. 3, Issue 4 https://doi.org/10.3390/magnetochemistry3040031	journal	October 2017

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