Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules†

2007 ◽  
Vol 111 (26) ◽  
pp. 5743-5750 ◽  
Author(s):  
Zheng-Li Cai ◽  
Philip Lopez ◽  
Jeffrey R. Reimers ◽  
Qiang Cui ◽  
Marcus Elstner
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Computationally Efficient ◽  
Self Consistent ◽  
Tight Binding Method

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

1998 ◽  
Vol 58 (11) ◽  
pp. 7260-7268 ◽  
Author(s):  
M. Elstner ◽  
D. Porezag ◽  
G. Jungnickel ◽  
J. Elsner ◽  
M. Haugk ◽  
...  
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Complex Materials ◽  
Materials Properties ◽  
Self Consistent ◽  
Tight Binding Method

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

2004 ◽  
Vol 108 (13) ◽  
pp. 2545-2549 ◽  
Author(s):  
Jaroslaw A. Kalinowski ◽  
Bogdan Lesyng ◽  
Jason D. Thompson ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
The Self ◽  
Charge Model ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Class Iv
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