A1 Journal article – refereed
Alternative to the Kohn-Sham equations: The Pauli potential differential equation




List of Authors: H. Levämäki, Á. Nagy, K. Kokko, L. Vitos
Publisher: AMER PHYSICAL SOC
Publication year: 2015
Journal: Physical Review A
Volume number: 92
Issue number: 6

Abstract


A recently developed theoretical framework of performing self-consistent orbital-free (OF) density functional theory (DFT) calculations at Kohn-Sham DFT level accuracy is tested in practice. The framework is valid for spherically symmetric systems. Numerical results for the Beryllium atom are presented and compared to accurate Kohn-Sham data. These calculations make use of a differential equation that we have developed for the so called Pauli potential, a key quantity in OF-DFT. The Pauli potential differential equation and the OF Euler equation form a system of two coupled differential equations, which have to be solved simultaneously within the DFT self-consistent loop.



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Last updated on 2019-29-01 at 15:44