Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions

2010 ◽  
Vol 6 (4) ◽  
pp. 1240-1255 ◽  
Author(s):  
Steve Kaminski ◽  
Michael Gaus ◽  
Prasad Phatak ◽  
David von Stetten ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Charge Density ◽  
Raman Spectra ◽  
Correlation Functions ◽  
Density Functional ◽  
Tight Binding ◽  
Time Correlation ◽  
The Self ◽  
Time Correlation Functions ◽  
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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