A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

Chang, Po-Hao; Buschmann, Zachary; Zope, Rajendra R.

doi:10.1088/2516-1075/ad341e

Title: A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

Journal Article · Wed Apr 03 00:00:00 EDT 2024 · Electronic Structure

DOI:https://doi.org/10.1088/2516-1075/ad341e· OSTI ID:2333068

Chang, Po-Hao; Buschmann, Zachary;

Abstract The universal applicability of density functional approximations is limited by self-interaction error made by these functionals. Recently, a novel one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities was proposed. The locally scaled SIC (LSIC) method is exact for the one-electron densities, and unlike the well-known Perdew–Zunger SIC (PZSIC) method recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to PZSIC method as a special case when isoorbital indicator is set to the unity. Here, we present a numerical scheme that we have adopted to evaluate the Coulomb potential of the electron density scaled by the iso-orbital indicator required for the self-consistent LSIC calculations. After analyzing the behavior of the finite difference method (FDM) and the green function solution to the radial part of the Poisson equation, we adopt a hybrid approach that uses the FDM for the Coulomb potential due to the monopole and the GF for all higher-order terms. The performance of the resultant hybrid method is assessed using a variety of systems. The results show improved accuracy than earlier numerical schemes. We also find that, even with a generic set of radial grid parameters, accurate energy differences can be obtained using a numerical Coulomb solver in standard density functional studies.

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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

OSTI ID:: 2333068

Alternate ID(s):: OSTI ID: 2323968; OSTI ID: 2332969

Journal Information:: Electronic Structure, Journal Name: Electronic Structure Vol. 6 Journal Issue: 1; ISSN 2516-1075

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Title: A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

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