Aufbau derived from a unified treatment of occupation numbers in Hartree-Fock, Kohn-Sham, and natural orbital theories with the Karush-Kuhn-Tucker conditions for the inequality constraints ni ≤1 and ni ≥0

Journal of Chemical Physics

Volumn 132, Issue 19, 2010, Pages

  Giesbertz, K J H ^a,b   Baerends, E J ^a,b  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

DEGENERATE LEVELS; ELECTRONIC STRUCTURE THEORY; EQUALITY CONSTRAINTS; HARTREE-FOCK; INDEPENDENT PARTICLE MODELS; INEQUALITY CONSTRAINT; KARUSH KUHN TUCKER CONDITION; KARUSH KUHN TUCKERS; LOWER ENERGIES; NATURAL ORBITALS; ORBITAL ENERGY; ORBITALS;

ELECTRONIC STRUCTURE; EMPLOYMENT; LAGRANGE MULTIPLIERS; MOLECULAR PHYSICS; QUADRATIC PROGRAMMING; SPECTROSCOPY; SURFACE STRUCTURE;

CONSTRAINED OPTIMIZATION;

EID: 77953006105     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3426319     Document Type: Article

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