scholarly journals A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations

2004 ◽  
Vol 45 (5) ◽  
pp. 1422-1428 ◽  
Author(s):  
Akitaka Sawamura ◽  
Masanori Kohyama
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Fast Convergence ◽  
Self Consistent ◽  
Structure Calculations

Electronic Structure Calculations of Pure and Oxidized Copper Clusters Using Jellium and MO - LCAO Models

1994 ◽  
Vol 351 ◽  
Author(s):  
Henrik Gronbeck ◽  
Mats Andersson ◽  
Arne Rosen
Keyword(s):  
Electronic Structure ◽  
Molecular Oxygen ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Jellium Model ◽  
Copper Clusters ◽  
Self Consistent ◽  
Structure Calculations

ABSTRACTA self consistent jellium approach to the chemisorption of molecular oxygen on copper clusters is investigated and compared with local density MO - LCAO calculations. The jellium model is found to be well suited for chemisorption studies and the results explain the main trends in the measured chemisorption properties of O2 on copper clusters.

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