Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

2006 ◽  
Vol 125 (21) ◽  
pp. 214706 ◽  
Author(s):  
Henryk A. Witek ◽  
Stephan Irle ◽  
Guishan Zheng ◽  
Wibe A. de Jong ◽  
Keiji Morokuma
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Vibrational Spectra ◽  
Carbon Nanostructures ◽  
Density Functional ◽  
Tight Binding ◽  
The Self ◽  
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

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies†

2007 ◽  
Vol 111 (26) ◽  
pp. 5712-5719 ◽  
Author(s):  
Henryk A. Witek ◽  
Christof Köhler ◽  
Thomas Frauenheim ◽  
Keiji Morokuma ◽  
Marcus Elstner
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Wave Functions ◽  
The Self ◽  
Atomic Wave ◽  
Self Consistent ◽  
Tight Binding Method
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