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arXiv · 2202.00647

Radial Kohn-Sham problem via integral-equation approach

Jānis Užulis·Andris Gulans
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Abstract

We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"{o}dinger 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 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.

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Jānis Užulis, Andris Gulans. 2022-02-01. Radial Kohn-Sham problem via integral-equation approach. https://arxiv.org/abs/2202.00647

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