The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method

2002 ◽  
Vol 23 (15) ◽  
pp. 1404-1415 ◽  
Author(s):  
Li Xie ◽  
Haiyan Liu
Keyword(s):  
Density Functional Theory ◽  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Generalized Born ◽  
Born Model ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Generalized Born Model

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 VIBRATIONAL SPECTRA USING THE SELF-CONSISTENT CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD II: INFRARED SPECTRA

2005 ◽  
Vol 04 (spec01) ◽  
pp. 639-655 ◽  
Author(s):  
HENRYK A. WITEK ◽  
KEIJI MOROKUMA ◽  
ANNA STRADOMSKA
Keyword(s):  
Charge Density ◽  
Infrared Spectra ◽  
Density Functional ◽  
Organic Molecules ◽  
Tight Binding ◽  
Additional Term ◽  
Functional Theory ◽  
Molecular Electron ◽  
Self Consistent ◽  
Energy Formula

We present an extended self-consistent charge density-functional tight-binding (SCC-DFTB) method that allows for computing vibrational infrared spectra. The extension is based on introducing an additional term in the SCC-DFTB energy formula that describes effectively the interaction of external electric field with molecular electron density distribution. The extended SCC-DFTB method is employed to model vibrational infrared spectra of 16 organic molecules. The calculated spectra are compared to experiment and to spectra obtained with density functional theory. For most of the molecules, the SCC-DFTB method reproduces the experimental spectra in a very satisfactory manner. We discuss the drawbacks and possible applications of this new scheme.

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

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).

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