Self-Consistent-Charge Density-Functional Tight-Binding/MD Simulation of Transition Metal Catalyst Particle Melting and Carbide Formation

2011 ◽  
Vol 8 (9) ◽  
pp. 1755-1763 ◽  
Author(s):  
Yoshiko Okamoto ◽  
Fuyuko Kawamura ◽  
Yasuhito Ohta ◽  
Alister J. Page ◽  
Stephan Irle ◽  
...  
Keyword(s):  
Transition Metal ◽  
Charge Density ◽  
Density Functional ◽  
Md Simulation ◽  
Tight Binding ◽  
Catalyst Particle ◽  
Metal Catalyst ◽  
Carbide Formation ◽  
Transition Metal Catalyst ◽  
Self Consistent

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.

A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules

2000 ◽  
Vol 217 (1) ◽  
pp. 357-376 ◽  
Author(s):  
M. Elstner ◽  
Th. Frauenheim ◽  
E. Kaxiras ◽  
G. Seifert ◽  
S. Suhai
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Self Consistent
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