Generalized spin orbital GW theory for spin-frustrated and spin-degeneratesystems

Authors
Yamanaka, S Shigeta, Y Ohta, Y Yamaki, D Nagao, H Yamaguchi, K
Citation
S. Yamanaka et al., Generalized spin orbital GW theory for spin-frustrated and spin-degeneratesystems, INT J QUANT, 84(3), 2001, pp. 369-374
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
84
Issue
3
Year of publication
2001
Pages
369 - 374
Database
ISI
SICI code
0020-7608(20010815)84:3<369:GSOGTF>2.0.ZU;2-9
Abstract
We proposed the ab initio linear combination of Gaussian type orbital (LCGT O) generalized spin orbital GW (GSO-GW) method and calculated triangular hy drogen molecules as models of the noncolinear magnetic clusters. A remarkab le improvement of ionized potentials (IPs) by the GW procedure for GHFS sol utions is observed in comparison with calculational results by full CI. (C) 2001 John Wiley & Sons, Inc.