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

作者：Levamaki H^*; Nagy A; Kokko K; Vitos L

来源：Physical Review A, 2015, 92(6): 062502.

DOI：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.

• 出版日期2015-12-11