An atomic kinetic energy functional with full Weizsacker correction
In: Proceedings of the National Academy of Sciences of the United States of America, Jg. 77 (1980-12-01), Heft 12, S. 6978-6982
Online
serialPeriodical
Zugriff:
A functional is proposed for representing the electronic kinetic energy of the ground state of an N-electron atom or ion in terms of its electron density, [Formula: see text] Here Twis the Weizsacker quantity (⅛)∫(∇ρ·∇ρ/ρ)dτ and T0is the Thomas-Fermi quantity CF∫ ρ5 / 3dτ. From Hartree-Fock data on 55 neutral atoms, C= 1.412 ± 0.033; for 1200 atoms and ions, C= 1.332 ± 0.053. The proposed functional gives the derivative δT/δρ its most important correct properties. The term Twis shown to give the kinetic energy of the Kshell, whereas the term (C/N⅓)T0gives an incorrect statistical estimate of that energy. An alternative correction -(C/N⅓)Tgives even better results.
Titel: |
An atomic kinetic energy functional with full Weizsacker correction
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Autor/in / Beteiligte Person: | Acharya, Prabhat K. ; Bartolotti, Libero J. ; Sears, Stephen B. ; Parr, Robert G. |
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Zeitschrift: | Proceedings of the National Academy of Sciences of the United States of America, Jg. 77 (1980-12-01), Heft 12, S. 6978-6982 |
Veröffentlichung: | 1980 |
Medientyp: | serialPeriodical |
ISSN: | 0027-8424 (print) ; 1091-6490 (print) |
DOI: | 10.1073/pnas.77.12.6978 |
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