Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 151, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5120532
Keywords
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Funding
- Office of Basic Energy Sciences, U.S. Department of Energy [DE-SC0002168, DE-SC0006818, DE-SC0018331]
- National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
- U.S. Department of Energy (DOE) [DE-SC0018331, DE-SC0002168] Funding Source: U.S. Department of Energy (DOE)
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Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIEs) that limit their predictive power. Here, we describe the effects of removing SIE from the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation using the Fermi-Lowdin Orbital Self-Interaction Correction (FLOSIC) method. FLOSIC is a size-extensive implementation of the Perdew-Zunger self-interaction correction (PZ-SIC) formalism. We find that FLOSIC-SCAN calculations require careful treatment of numerical details and an integration grid that yields reliable accuracy with this approach. We investigate the performance of FLOSIC-SCAN for predicting a wide array of properties and find that it provides better results than FLOSIC-LDA and FLOSIC-PBE in nearly all cases. It also gives better predictions than SCAN for orbital energies and dissociation energies where self-interaction effects are known to be important, but total energies and atomization energies are made worse. For these properties, we also investigate the use of the self-consistent FLOSIC-SCAN density in the SCAN functional and find that this DFA@FLOSIC-DFA approach yields improved results compared to pure, self-consistent SCAN calculations. Thus, FLOSIC-SCAN provides improved results over the parent SCAN functional in cases where SIEs are dominant, and even when they are not, if the SCAN@FLOSIC-SCAN method is used. Published under license by AIP Publishing.
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