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

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [1]; ORCiD logo [1];  [2];  [2]; ORCiD logo [1]
  1. Central Michigan Univ., Mount Pleasant, MI (United States)
  2. Univ. of Texas at El Paso, TX (United States)
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The Fermi-Löwdin orbital self-interaction correction (FLOSIC) formalism is a novel method for implementing the Perdew-Zunger self-interaction correction (PZ-SIC) in density functional theory calculations. In this paper we consider how the use of Fermi orbitals affects total energies and other calculated properties compared to a standard approach to PZ-SIC that utilizes the localization equation conditions. Here, we directly compare the results of the two methods using identical basis sets and numerical techniques in calculations for isolated atoms up to Kr and for a large test set of molecules. We find differences in total energies that increase with increasing atomic number and show that these differences can be traced to a less negative SIC correction for the 1s orbital in FLOSIC. Importantly, energies for highest occupied orbitals and molecular atomization energies are nearly identical in the two methods.

Research Organization:
Central Michigan Univ., Mount Pleasant, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0018331; SC0001330
OSTI ID:
1781804
Journal Information:
Journal of Chemical Theory and Computation, Vol. 14, Issue 8; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 22 works
Citation information provided by
Web of Science

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Cited By (7)

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

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Electrical energy
Energy
Quantum mechanics
Chemical calculations
Molecules