scholarly journals Acceleration of Self-Consistent Electronic-Structure Calculations: Storage-Saving and Multiple-Secant Implementation of the Broyden Method

1999 ◽  
Vol 40 (11) ◽  
pp. 1186-1192 ◽  
Author(s):  
Akitaka Sawamura ◽  
Masanori Kohyama ◽  
Tomohiro Keishi ◽  
Mikio Kaji
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Broyden Method ◽  
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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