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On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method

Journal Article · · Journal of Chemical Theory and Computation
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  1. Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mount Pleasant, Michigan 48858, United States
  2. Physics Department, University of Texas-El Paso, El Paso, Texas 79968, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Central Michigan Univ., Mount Pleasant, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0001330; SC0018331
OSTI ID:
1539142
Journal Information:
Journal of Chemical Theory and Computation, Vol. 14, Issue 8; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (25)

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Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations journal June 2016
Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error journal November 2017
Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost journal November 2017
Using complex degrees of freedom in the Kohn-Sham self-interaction correction journal June 2012
On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors journal March 2011
Koopmans’ condition for density-functional theory journal September 2010
Comparison of self-interaction-corrections for metal clusters journal February 2002
Density‐functional theory with self‐interaction correction: Application to the lithium molecule a) journal March 1985
Communication: Self-interaction correction with unitary invariance in density functional theory journal March 2014
Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation journal December 2015
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Self-Interaction Corrections Within the Fermi-Orbital-Based Formalism book July 2015
The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme journal October 2017
Self-interaction corrections applied to Mg-porphyrin, C 60 , and pentacene molecules 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 journal October 2017
Localized and canonical atomic orbitals in self‐interaction corrected local density functional approximation journal February 1988
Effect of the Perdew–Zunger self-interaction correction on the thermochemical performance of approximate density functionals journal January 2004
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds journal June 1991
On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals journal March 1950
Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms journal February 2015
An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals journal November 2004
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Tests of functionals for systems with fractional electron number journal April 2007
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules journal September 2012

Cited By (7)

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory journal November 2019
Importance of self-interaction-error removal in density functional calculations on water cluster anions journal January 2020
Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT journal April 2019
Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction journal July 2019
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction journal December 2018
Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings journal October 2018
Importance of self-interaction-error removal in density functional calculations on water cluster anions text January 2020

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