Radial Kohn–Sham problem via integral-equation approach

Author:

Užulis Jānis,Gulans AndrisORCID

Abstract

Abstract 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 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.

Funder

Latvian Council of Science

Publisher

IOP Publishing

Subject

General Physics and Astronomy

Reference43 articles.

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark;Journal of Chemical Theory and Computation;2024-01-05

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