Published February 11, 2022 | Version v1
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Total energies of atoms from integral-equation radial solver

  • 1. Department of Physics, University of Latvia, LV-1004 Riga, Latvia

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Description

We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation relying heavily on convolutions. The solver supports different types of exchange-correlation functionals including screened and long-range corrected hybrids. We implement a new method for treating range separation based on the complementary error function kernel. The present tool is applied in spin-restricted non-relativistic total energy calculations of atoms. A comparison with ultra-precise reference data[Cinal, JOMC 58, 1571 (2020)] shows a 14-digit agreement for Hartree-Fock results. We provide further benchmark data obtained with 5 different exchange-correlation functionals: VWN5 (the local-density approximation), PBE (the generalized gradient approximation), PBE0 and B3LYP (hybrids with a Fock exchange) and LC-BLYP (hybrid with a long-range corrected exchange).

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References

Preprint (Paper in which the method is described)
J. Užulis, A. Gulans, Radial Kohn-Sham problem via integral-equation approach, (in preparation)

Software (The software with which the data are obtained)
J. Užulis, A. Gulans, atom-HF