A1 Refereed original research article in a scientific journal
Alternative to the Kohn-Sham equations: The Pauli potential differential equation
Authors: H. Levämäki, Á. Nagy, K. Kokko, L. Vitos
Publisher: AMER PHYSICAL SOC
Publication year: 2015
Journal: Physical Review A
Article number: 062502
Volume: 92
Issue: 6
Number of pages: 5
ISSN: 1050-2947
DOI: https://doi.org/10.1103/PhysRevA.92.062502
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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