Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

Jackson, K. A.; Peralta, J. E.; Joshi, R. P.; Withanage, K. P.; Trepte, K.; Sharkas, K.; Johnson, A. I.

doi:10.1088/1742-6596/1290/1/012002

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

Journal Article · Wed Oct 30 00:00:00 EDT 2019 · Journal of Physics. Conference Series

DOI:https://doi.org/10.1088/1742-6596/1290/1/012002· OSTI ID:1781833

Jackson, K. A. ^[1]; Peralta, J. E. ^[2]; Joshi, R. P. ^[2]; Withanage, K. P. ^[2]; Trepte, K. ^[2]; Sharkas, K. ^[2]; Johnson, A. I. ^[2]

Central Michigan Univ., Mount Pleasant, MI (United States); Central Michigan University
Central Michigan Univ., Mount Pleasant, MI (United States)

The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-SIC total energy is introduced. To illustrate the use of the FLO-SIC method, results are given for several applications involving problems where self-interaction errors are pronounced.

View Accepted Manuscript (DOE)

Research Organization:: Central Michigan Univ., Mount Pleasant, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0018331

OSTI ID:: 1781833

Journal Information:: Journal of Physics. Conference Series, Journal Name: Journal of Physics. Conference Series Vol. 1290; ISSN 1742-6588

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (21)

The role of databases in support of computational chemistry calculations Feller, David Journal of Computational Chemistry, Vol. 17, Issue 13 https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P	journal	October 1996
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
Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations Joshi, Rajendra P.; Phillips, Jordan J.; Peralta, Juan E. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.6b00112	journal	March 2016
Local Noncollinear Spin Analysis Abate, Bayileyegn A.; Joshi, Rajendra P.; Peralta, Juan E. Journal of Chemical Theory and Computation, Vol. 13, Issue 12 https://doi.org/10.1021/acs.jctc.7b01022	journal	November 2017
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values Hait, Diptarka; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b01252	journal	March 2018
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
The (.mu.-oxo)bis[trichloroferrate(III)] dianion revisited Haselhorst, Gabriele; Wieghardt, Karl; Keller, Stefan Inorganic Chemistry, Vol. 32, Issue 5 https://doi.org/10.1021/ic00057a006	journal	March 1993
On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals Löwdin, Per‐Olov The Journal of Chemical Physics, Vol. 18, Issue 3 https://doi.org/10.1063/1.1747632	journal	March 1950
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
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error Ruiz, Eliseo; Alvarez, Santiago; Cano, Joan The Journal of Chemical Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.2085171	journal	October 2005
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. The Journal of Chemical Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.2387954	journal	November 2006
Valence bond description of antiferromagnetic coupling in transition metal dimers Noodleman, Louis The Journal of Chemical Physics, Vol. 74, Issue 10 https://doi.org/10.1063/1.440939	journal	May 1981
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
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
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
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
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

Similar Records

Complex Fermi–Löwdin orbital self-interaction correction

Journal Article · Thu Jun 16 20:00:00 EDT 2022 · Journal of Chemical Physics · OSTI ID:1872758

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Journal Article · Thu Mar 31 20:00:00 EDT 2022 · Journal of Chemical Physics · OSTI ID:1860637

Related Subjects

36 MATERIALS SCIENCE

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

Citation Formats

References (21)

Similar Records

Related Subjects