Self-consistent-field cluster calculations ofNi2+centers in cubic ZnS, CdS, and ZnSe in the complete-neglect-of-differential-overlap approximation

1985 ◽  
Vol 32 (8) ◽  
pp. 5273-5279 ◽  
Author(s):  
D. Weider ◽  
U. Scherz
Keyword(s):  
Consistent Field ◽  
Cluster Calculations ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Complete Neglect ◽  
Neglect Of Differential Overlap

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 × α cluster calculations for the ground state Ne2 molecule

1972 ◽  
Vol 16 (1) ◽  
pp. 81-85 ◽  
Author(s):  
Daniel D. Konowalow ◽  
Peter Weinberger ◽  
Jean-Louis Calais ◽  
John W.D. Connolly
Keyword(s):  
Ground State ◽  
Consistent Field ◽  
Cluster Calculations ◽  
Self Consistent ◽  
Self Consistent Field
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