Examination of several density functionals in numerical Kohn-Sham calculations for atoms

Andrae D, Brodbeck R, Hinze J (2001)
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82(5): 227-241.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
We studied several exchange-only and exchange-correlation energy density functionals in numerical, i.e., basis-set-free, nonrelativistic Kohn-Sham calculations for closed-shell IS states of atoms and atomic ions with N electrons, where 2 less than or equal to N less than or equal to 120. Accurate total energies are presented to serve as reference data for algebraic approaches, as do the numerical Hartree-Fock results, which are also provided. Gradient-corrected exchange-only functionals considerably improve the total energies obtained from the usual local density approximation, when compared to the Hartree-Fock results. Such an improvement due to gradient corrections is not seen in general for highest orbital energies, neither for exchange-only results (to be compared with Hartree-Fock results), nor for exchange-correlation results (to be compared with experimental ionization energies). (C) 2001 John Wiley & Sons, Inc.
Erscheinungsjahr
Zeitschriftentitel
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Band
82
Zeitschriftennummer
5
Seite
227-241
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Andrae D, Brodbeck R, Hinze J. Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 2001;82(5):227-241.
Andrae, D., Brodbeck, R., & Hinze, J. (2001). Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 82(5), 227-241. doi:10.1002/qua.1043
Andrae, D., Brodbeck, R., and Hinze, J. (2001). Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82, 227-241.
Andrae, D., Brodbeck, R., & Hinze, J., 2001. Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 82(5), p 227-241.
D. Andrae, R. Brodbeck, and J. Hinze, “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 82, 2001, pp. 227-241.
Andrae, D., Brodbeck, R., Hinze, J.: Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 82, 227-241 (2001).
Andrae, Dirk, Brodbeck, R, and Hinze, J. “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82.5 (2001): 227-241.