Publication date: Feb 11, 2022
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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|49.8 MiB||There are 3 types of text files in the archive: Z.input, Z.out and Z.wave_fun.dat, where Z is the nuclear charge of an atom. Z.input contains the input data. Z.out contains the standard output including the total energies and orbital energies. Z.wave_fun.dat contains the radial parts of all calculated orbitals. The shell occupancies are defined in Z.input and also printed in Z.out.|