The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations

2010 ◽  
Vol 114 (20) ◽  
pp. 6922-6931 ◽  
Author(s):  
C. Mark Maupin ◽  
Bálint Aradi ◽  
Gregory A. Voth
Keyword(s):  
Charge Density ◽  
Liquid Water ◽  
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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