Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

2004 ◽  
Vol 121 (11) ◽  
pp. 5163-5170 ◽  
Author(s):  
Henryk A. Witek ◽  
Stephan Irle ◽  
Keiji Morokuma
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Second Order ◽  
The Self ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Derivatives Of

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
Sign in / Sign up

Export Citation Format

Share Document