Premium
Calculation of quasiparticle energy of molecular systems by the GW method
Author(s) -
Ohta Y.,
Maki J.,
Yoshimoto T.,
Shigeta Y.,
Nagao H.,
Nishikawa 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.1076
Subject(s) - quasiparticle , density functional theory , wave function , gw approximation , operator (biology) , quantum mechanics , energy (signal processing) , function (biology) , physics , quantum , local density approximation , atomic physics , self energy , quantum electrodynamics , chemistry , biochemistry , superconductivity , repressor , evolutionary biology , biology , transcription factor , gene , electron
The quasiparticle energy of the H 2 molecule is calculated by using the GW method, in which the self‐energy operator fully depends on the frequency. The initial Green function G 0 is constructed from the wave function obtained by the Hartree–Fock approximation (HFA) and local density approximation (LDA) in the framework of the density functional theory (DFT). From the results obtained we have shown that the wave function from the DFT–LDA is more effective than that from the HFA for G 0 . © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 348–353, 2001