Premium
Electron propagator calculations with Kohn–Sham reference states
Author(s) -
Shigeta Y.,
Ferreira A. M.,
Zakrzewski V. G.,
Ortiz J. V.
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.1543
Subject(s) - propagator , kohn–sham equations , atomic orbital , generalization , quantum mechanics , operator (biology) , electron , physics , electronic correlation , chemistry , mathematical physics , quantum electrodynamics , atomic physics , mathematics , density functional theory , mathematical analysis , biochemistry , repressor , transcription factor , gene
Kohn–Sham orbitals are employed in a generalization of the 2p–h Tamm–Dancoff approximation derived for a determinantal reference state. Neglect of certain terms in the superoperator couplings between triple field operator products recovers the so‐called GW approximation, which has been extensively applied in solid state physics. Further simplifications are examined as well. The performance of these approximations with several exchange–correlation potentials is assessed by comparing calculated ionization energies with their counterparts obtained with electron propagator methods based on Hartree–Fock reference states. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001