Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms

Journal Article · Tue Nov 15 00:00:00 EST 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.84.050501· OSTI ID:22093434

Kluepfel, Simon; Kluepfel, Peter; Jonsson, Hannes ^[1]

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1. Science Institute and Faculty of Science, VR-III, University of Iceland, Reykjavik (Iceland)

The ground state of atoms from H to Ar was calculated using a self-interaction correction to local- and gradient-dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies consistent with ionization energies. However, when the calculation is restricted to real orbitals, application of the self-interaction correction can give significantly higher total energy and worse results, as illustrated by the case of the Perdew-Burke-Ernzerhof gradient-dependent functional. This illustrates the importance of using complex orbitals for systems described by orbital-density-dependent energy functionals.

• OSTI ID: 22093434
• Journal Information: Physical Review. A, Vol. 84, Issue 5; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ARGON
ATOMS
CORRECTIONS
DENSITY FUNCTIONAL METHOD
GROUND STATES
HYDROGEN
IONIZATION