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Alternative to the ...
Alternative to the Kohn-Sham equations : The Pauli potential differential equation
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- Levamaki, H. (författare)
- Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland.
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- Nagy, A. (författare)
- Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary.
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- Kokko, K. (författare)
- Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland.
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Hungarian Acad Sci, Wigner Res Ctr Phys, Inst Solid State Phys & Opt, H-1525 Budapest, Hungary.
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Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland. Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary. (creator_code:org_t)
- American Physical Society, 2015
- 2015
- Engelska.
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - : American Physical Society. - 1050-2947 .- 1094-1622. ; 92:6
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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