Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

2020 ◽  
Vol 102 (19) ◽  
Author(s):  
Miriam Winkelmann ◽  
Edoardo Di Napoli ◽  
Daniel Wortmann ◽  
Stefan Blügel
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
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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