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Orbital functional theory of linear response and excitation
Author(s) -
Nesbet R. K.
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.10039
Subject(s) - density functional theory , eigenvalues and eigenvectors , quantum mechanics , random phase approximation , excitation , physics , formalism (music) , electronic correlation , time dependent density functional theory , linear response theory , mathematics , mathematical physics , electron , art , musical , visual arts , condensed matter physics
Orbital functional theory (OFT) is based on a rule that determines a single‐determinant reference state Φ for any exact N ‐electron eigenstate Ψ. An OFT model postulates an explicit correlation energy functional E c of occupied orbital functions {ϕ i } and occupation numbers { n i }. The orbital Euler–Lagrange equations are analogous to Kohn–Sham equations, but do not in general contain local potential functions. Time‐dependent Hartree–Fock theory is generalized in OFT to a formally exact linear response theory that includes electronic correlation. In the exchange‐only limit, the theory reduces to the random‐phase approximation of many‐body theory. The formalism determines excitation energies. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001