A1 Refereed original research article in a scientific journal

Alternative to the Kohn-Sham equations: The Pauli potential differential equation




AuthorsH. Levämäki, Á. Nagy, K. Kokko, L. Vitos

PublisherAMER PHYSICAL SOC

Publication year2015

JournalPhysical Review A

Article number062502

Volume92

Issue6

Number of pages5

ISSN1050-2947

DOIhttps://doi.org/10.1103/PhysRevA.92.062502


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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