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

Journal Article · · Electronic Structure
 [1];  [2]; ORCiD logo [2]
  1. University of Texas at El Paso, TX (United States); Central Michigan University
  2. University of Texas at El Paso, TX (United States)

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.

Research Organization:
Central Michigan University, Mount Pleasant, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0018331
OSTI ID:
2332969
Alternate ID(s):
OSTI ID: 2323968; OSTI ID: 2333068
Journal Information:
Electronic Structure, Journal Name: Electronic Structure Journal Issue: 1 Vol. 6; ISSN 2516-1075
Publisher:
IOP ScienceCopyright Statement
Country of Publication:
United States
Language:
English

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