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

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>

Electronic transport properties in the stable phase of a cumulene/B7/cumulene molecular bridge investigated using density functional theory and a tight-binding method

2019 ◽  
Vol 43 (42) ◽  
pp. 16515-16523 ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Sima Shekarforoush
Keyword(s):  
Density Functional Theory ◽  
Electronic Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Stable Phase ◽  
Binding Parameters ◽  
Functional Theory ◽  
Tight Binding Method ◽  
Homo Lumo ◽  
Molecular Bridge

In this study, we first obtain the single-band tight-binding parameters of a B7 cluster in terms of matching the HOMO–LUMO levels obtained from density functional theory (DFT).

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>

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