Variational energy functionals tested on atoms

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 19, 2004, Pages

  Dahlen, Nils Erik ^a,b   Von Barth, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURACY; ARTICLE; ATOM; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; GAS;

EID: 42749107274     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.195102     Document Type: Article

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47. The "Symposium on Density-Functional Theory" at Duke University, North Carolina, June, 1997; The CECAM workshop on "Excited Electrons in Molecules, Solids and Atoms" in Lyon, September, 1997; The "Symposium on the Quantum Mechanical Basis for Materials Properties" at Hindås, Sweden, February, 1998; The CECAM workshop on "Spectroscopy of Electronic Excitations in Materials" in Valladolid, September 7-9, 1998; The Conference "Progress in Nonequilibrium Green's Functions" in Rostock, September, 1999; Some talks with a smaller audience at some major research centra such as Oak Ridge National Laboratory in Tennessee (May, 1999), IBM Research in New York (August, 1999), Fritz-Haber Institute in Berlin (August, 2002).
48. The "Symposium on Density-Functional Theory" at Duke University, North Carolina, June, 1997; The CECAM workshop on "Excited Electrons in Molecules, Solids and Atoms" in Lyon, September, 1997; The "Symposium on the Quantum Mechanical Basis for Materials Properties" at Hindås, Sweden, February, 1998; The CECAM workshop on "Spectroscopy of Electronic Excitations in Materials" in Valladolid, September 7-9, 1998; The Conference "Progress in Nonequilibrium Green's Functions" in Rostock, September, 1999; Some talks with a smaller audience at some major research centra such as Oak Ridge National Laboratory in Tennessee (May, 1999), IBM Research in New York (August, 1999), Fritz-Haber Institute in Berlin (August, 2002).
49. The "Symposium on Density-Functional Theory" at Duke University, North Carolina, June, 1997; The CECAM workshop on "Excited Electrons in Molecules, Solids and Atoms" in Lyon, September, 1997; The "Symposium on the Quantum Mechanical Basis for Materials Properties" at Hindås, Sweden, February, 1998; The CECAM workshop on "Spectroscopy of Electronic Excitations in Materials" in Valladolid, September 7-9, 1998; The Conference "Progress in Nonequilibrium Green's Functions" in Rostock, September, 1999; Some talks with a smaller audience at some major research centra such as Oak Ridge National Laboratory in Tennessee (May, 1999), IBM Research in New York (August, 1999), Fritz-Haber Institute in Berlin (August, 2002).
50. The "Symposium on Density-Functional Theory" at Duke University, North Carolina, June, 1997; The CECAM workshop on "Excited Electrons in Molecules, Solids and Atoms" in Lyon, September, 1997; The "Symposium on the Quantum Mechanical Basis for Materials Properties" at Hindås, Sweden, February, 1998; The CECAM workshop on "Spectroscopy of Electronic Excitations in Materials" in Valladolid, September 7-9, 1998; The Conference "Progress in Nonequilibrium Green's Functions" in Rostock, September, 1999; Some talks with a smaller audience at some major research centra such as Oak Ridge National Laboratory in Tennessee (May, 1999), IBM Research in New York (August, 1999), Fritz-Haber Institute in Berlin (August, 2002).
51. We mention this as an interesting shortcut to the results obtained. The quoted results are evaluated in full.
52. This is likely due to the unphysical eigenenergies of the unoccupied orbitals of the HF approximation.