Alternative to the Kohn-Sham equations: The Pauli potential differential equation
Á. Nagy; L. Vitos; H. Levämäki; K. Kokko
Alternative to the Kohn-Sham equations: The Pauli potential differential equation
Á. Nagy
L. Vitos
H. Levämäki
K. Kokko
AMER PHYSICAL SOC
Julkaisun pysyvä osoite on:
https://urn.fi/URN:NBN:fi-fe2021042715385
https://urn.fi/URN:NBN:fi-fe2021042715385
Tiivistelmä
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.
Kokoelmat
- Rinnakkaistallenteet [19207]