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Excitation hamiltonian of electronic systems using ÔÂÔ
Author(s) -
Collins T. C.,
Kunz A. B.
Publication year - 2009
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.560080846
Subject(s) - fock space , hamiltonian (control theory) , excitation , eigenvalues and eigenvectors , formalism (music) , operator (biology) , quantum mechanics , ladder operator , electronic structure , physics , mathematical physics , mathematics , chemistry , compact operator , computer science , mathematical optimization , art , musical , biochemistry , repressor , transcription factor , visual arts , gene , extension (predicate logic) , programming language
An excitation Hamiltonian is formulated by adding an operator, ÔÂÔ, to the Fock operator whose eigenvalue differences represent excitations of electronic systems. Ô is an operator which projects onto the virtual space of the Fock operator and  is chosen so that one has a Koopmans' theorem and a variational principle for these states. The formalism is then used to calculate excitation energies of atomic He, Li, and Be.