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

H. Levämäki, A. Nagy, K. Kokko, L. Vitos

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Article number062502
JournalPhysical Review A
Volume92
Issue number6
DOIs
Publication statusPublished - Dec 11 2015

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differential equations
density functional theory
orbitals
beryllium
atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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Alternative to the Kohn-Sham equations : The Pauli potential differential equation. / Levämäki, H.; Nagy, A.; Kokko, K.; Vitos, L.

In: Physical Review A, Vol. 92, No. 6, 062502, 11.12.2015.

Research output: Contribution to journalArticle

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