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Symmetry and degeneracy in density functional theory
Author(s) -
Katriel Jacob,
Zahariev Federico,
Burke Kieron
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1526
Subject(s) - degenerate energy levels , hamiltonian (control theory) , irreducible representation , degeneracy (biology) , excited state , generalization , quantum mechanics , formalism (music) , ground state , symmetry group , representation theory , theoretical physics , physics , wave function , mathematical physics , mathematics , pure mathematics , mathematical analysis , bioinformatics , geometry , art , mathematical optimization , musical , visual arts , biology
The superhamiltonian formalism is used to construct a totally symmetric superdensity for a system whose ground state corresponds to a multidimensional irreducible representation of the symmetry group of the Hamiltonian. A Hohenberg–Kohn theorem is proven and the Levy constrained‐search procedure is adapted. An appropriate generalization allows the application of this procedure to degenerate excited states. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
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