Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method:  Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

2007 ◽  
Vol 111 (42) ◽  
pp. 10861-10873 ◽  
Author(s):  
Yang ◽  
Haibo Yu ◽  
Darrin York ◽  
Qiang Cui ◽  
Marcus Elstner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
The Self ◽  
Third Order ◽  
Functional Theory ◽  
Order Expansion ◽  
The Density Functional Theory ◽  
Self Consistent ◽  
Tight Binding Method

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

Modeling of Atomistic Processes in Semiconductors: from Defect Signatures to a Hierarchy of Annealing Mechanisms

2006 ◽  
Vol 978 ◽  
Author(s):  
Michel Bockstedte
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
The Self ◽  
Functional Theory ◽  
Dopant Activation ◽  
Defect Centers ◽  
The Density Functional Theory ◽  
Modeling And Experiments ◽  
Microscopic Origin

AbstractThe modeling of atomistic processes in semiconductors based on the density functional theory is outlined. The role of intrinsic defects in the self and dopant diffusion, as well as in the dopant activation is investigated for the case of silicon carbide. A hierarchy of annealing mechanisms for vacancies and interstitials is proposed. The identification of the microscopic origin of experimental defect centers by calculated defect signatures establishes a link between theoretical modeling and experiments.

Further developments in the local-orbital density-functional-theory tight-binding method

2001 ◽  
Vol 64 (19) ◽  
Author(s):  
James P. Lewis ◽  
Kurt R. Glaesemann ◽  
Gregory A. Voth ◽  
Jürgen Fritsch ◽  
Alexander A. Demkov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Tight Binding Method ◽  
Orbital Density
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