scholarly journals A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation

Computation ◽  
2017 ◽  
Vol 5 (4) ◽  
pp. 42 ◽  
Author(s):  
Matthew Chan ◽  
Debajit Chakraborty ◽  
Paul Ayers ◽  
Keyword(s):  
Newton Method ◽  
Density Approximation ◽  
Weighted Density ◽  
Limited Memory ◽  
Weighted Density Approximation ◽  
Quasi Newton

Defect Energy Levels in HfO2, ZrO2, La2O3 and SrTiO3

2004 ◽  
Vol 811 ◽  
Author(s):  
K Xiong ◽  
P W Peacock ◽  
J Robertson
Keyword(s):  
Band Gap ◽  
Oxygen Vacancies ◽  
Energy Levels ◽  
Density Approximation ◽  
Weighted Density ◽  
Defect Energy ◽  
High K ◽  
Screened Exchange ◽  
Weighted Density Approximation

AbstractDefect energy levels of oxygen vacancies in various high K oxides HfO2, ZrO2, La2O3 and SrTiO3 have been calculated using methods which give the correct band gap, such as the screened exchange and weighted density approximation.

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