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

The Fermi-L\"owdin 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...

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Bibliographic Details
Published in:arXiv.org 2019-10
Main Authors: Jackson, K A, Peralta, J E, Joshi, R P, Withanage, K P, Trepte, K, Sharkas, K, Johnson, A I
Format: Article
Language:English
Subjects:
Density functional theory
Energy conservation
Online Access:Get full text
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Summary:The Fermi-L\"owdin 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.
ISSN:2331-8422