Parametrization of Density Functional Tight-Binding Method for Thermal Transport in Bulk and Low-Dimensional Si Systems

2017 ◽  
Vol 121 (28) ◽  
pp. 15472-15480 ◽  
Author(s):  
Qi Wang ◽  
Xinjiang Wang ◽  
Ruiqiang Guo ◽  
Baoling Huang
Keyword(s):  
Thermal Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Tight Binding Method ◽  
Low Dimensional

Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

2018 ◽  
Vol 19 (4) ◽  
pp. 746-757 ◽  
Author(s):  
Chien‐Pin Chou ◽  
Aditya Wibawa Sakti ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Divide And Conquer ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Tight Binding Method ◽  
Li Ion

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>

Mirror symmetry origin of Dirac cone formation in rectangular two-dimensional materials

2020 ◽  
Vol 22 (12) ◽  
pp. 6619-6625 ◽  
Author(s):  
Xuming Qin ◽  
Yi Liu ◽  
Gui Yang ◽  
Dongqiu Zhao
Keyword(s):  
Band Structure ◽  
Mirror Symmetry ◽  
Density Functional ◽  
Tight Binding ◽  
Coupling Mechanism ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Two Dimensional Materials ◽  
Tight Binding Method ◽  
Cone Formation

The origin of Dirac cone band structure of 6,6,12-graphyne is revealed by a “mirror symmetry parity coupling” mechanism proposed with tight-binding method combined with density functional calculations.

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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