期刊
PHYSICAL REVIEW A
卷 92, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.92.062502
关键词
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资金
- Swedish Research Council
- Swedish Foundation for Strategic Research
- Hungarian Scientific Research Fund (OTKA) [84078, 109570]
- European Union
- European Social Fund
- OTKA [K 100590]
- [TAMOP 4.2.2.A-11/1/KONV-2012-0036]
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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