Self-consistent-field studies of the electronic structures of cyclopropane and benzene

1971 ◽  
Vol 93 (11) ◽  
pp. 2603-2609 ◽  
Author(s):  
William N. Lipscomb ◽  
Richard Morton Stevens ◽  
Eugene Switkes ◽  
Edward A. Laws
Keyword(s):  
Electronic Structures ◽  
Field Studies ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

I. First Principles Cluster Calculations for the Electronic Structures of CuO7 Octahedron and CuO5 Pyramid

1997 ◽  
Vol 11 (32) ◽  
pp. 3733-3750 ◽  
Author(s):  
Akihiro Sano ◽  
Mikio Eto ◽  
Hiroshi Kamimura
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Field Method ◽  
Strongly Correlated ◽  
Cluster Systems ◽  
Consistent Field ◽  
Cluster Calculations ◽  
Self Consistent ◽  
Self Consistent Field

In this paper we first describe the multi-configuration self-consistent field method with configuration interaction (MCSCF-CI) which is a variational method most suitable for strongly-correlated cluster systems. Then the calculated results of CuO 6 cluster embedded in hole-doped La 2-x Sr x CuO 4 and of CuO 4 cluster in the electron-doped Nd 2-x Ce x CuO 4 are reviewed. Finally the calculated results on the electronic structure of CuO 5 pyramid embedded in the insulating YBa 2 Cu 3 O 6 and superconducting YBa2Cu3O7 are newly presented. In the latter case we will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa2Cu3O7 .

Self-consistent field studies of the negative-UHubbard model

1993 ◽  
Vol 48 (21) ◽  
pp. 15983-15991 ◽  
Author(s):  
John Luo ◽  
N. E. Bickers
Keyword(s):  
Field Studies ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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