Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results

2009 ◽  
Vol 46 (3) ◽  
pp. 962-970 ◽  
Author(s):  
N. C. Bacalis ◽  
A. D. Zdetsis
Keyword(s):  
Ab Initio ◽  
Silicon Nanocrystals ◽  
Tight Binding

Tight-Binding Molecular Dynamics Study of Liquid and Amorphous Carbon

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Z. Wang ◽  
K. M. Ho ◽  
C. T. Chan
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Simulation Study ◽  
Tight Binding ◽  
Sufficient Accuracy ◽  
Complex Carbon ◽  
Dynamics Simulations

ABSTRACTTight-binding molecular-dynamics simulations are performed to study the structure of liquid and amorphous carbon. Comparisons of our results with ab initiomolecular dynamics (Car-Parrinello) results and experimental data show that the scheme has sufficient accuracy and efficiency for realistic simulation study of the structural properties of complex carbon systems.

scholarly journals Density functional tight binding: values of semi-empirical methods in an ab initio era

2014 ◽  
Vol 16 (28) ◽  
pp. 14368-14377 ◽  
Author(s):  
Qiang Cui ◽  
Marcus Elstner
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Tight Binding ◽  
Empirical Methods ◽  
Functional Theory ◽  
Hartree Fock ◽  
Semi Empirical

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals.

Ab Initio Plasmonics of Externally Doped Silicon Nanocrystals

ACS Photonics ◽  
2019 ◽  
Vol 6 (6) ◽  
pp. 1474-1484 ◽  
Author(s):  
Fabio Della Sala ◽  
Maria Pezzolla ◽  
Stefania D’Agostino ◽  
Eduardo Fabiano
Keyword(s):  
Ab Initio ◽  
Silicon Nanocrystals ◽  
Doped Silicon

ab-initio tight-binding theory for the electronic structure

1990 ◽  
Vol 117-118 ◽  
pp. 297-299
Author(s):  
F. Liu ◽  
S.N. Khanna ◽  
P. Jena
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Tight Binding ◽  
Binding Theory

Doping in silicon nanocrystals: An ab initio study of the structural, electronic and optical properties

2006 ◽  
Vol 121 (2) ◽  
pp. 335-339 ◽  
Author(s):  
Federico Iori ◽  
Elena Degoli ◽  
Eleonora Luppi ◽  
Rita Magri ◽  
Ivan Marri ◽  
...  
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Silicon Nanocrystals ◽  
Ab Initio Study ◽  
Electronic And Optical Properties

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

2018 ◽  
Vol 20 (1) ◽  
pp. 232-237 ◽  
Author(s):  
Yingqian Chen ◽  
Johann Lüder ◽  
Man-Fai Ng ◽  
Michael Sullivan ◽  
Sergei Manzhos
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Cathode Materials ◽  
Density Functional ◽  
Large Scale ◽  
Tight Binding ◽  
Sodium Ion ◽  
Discharge Process ◽  
Sodium Ion Batteries

We present the first large-scale ab initio simulation of the discharge process of polymeric cathode materials for electrochemical batteries in solid state.

Tight-Binding Theory and Computational Materials Synthesis

MRS Bulletin ◽  
1996 ◽  
Vol 21 (2) ◽  
pp. 42-48 ◽  
Author(s):  
A.P. Sutton ◽  
P.D. Godwin ◽  
A.P. Horsfield
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Tight Binding ◽  
Materials Synthesis ◽  
Tight Binding Approximation ◽  
Embedded Atom ◽  
Empirical Potentials ◽  
Ionic Systems ◽  
Atomic Interactions ◽  
Computational Materials

At the heart of any atomistic simulation is a description of the atomic interactions. A whole hierarchy of models of atomic interactions has been developed over the last twenty years or so, ranging from ab initio density-functional techniques, to simple empirical potentials such as the embedded-atom method and Finnis-Sinclair potentials in metals, valence force fields in covalently bonded materials, and the somewhat older shell model in ionic systems. Between the ab initio formulations and empirical potentials lies the tight-binding approximation: It involves the solution of equations that take into account the electronic structure of the system, but at a small fraction of the cost of an ab initio simulation, because those equations contain simplifying approximations and parameters that are usually fitted empirically.Tight binding may be characterized as the simplest formulation of atomic interactions that incorporates the quantum-mechanical nature of bonding. The particular features that it captures are as follows: (1) the strength of a bond being dependent not only on the interatomic separation but also on the angles it forms with respect to other bonds, which arises fundamentally from the spatially directed characters of p and d atomic orbitals, (2) the filling of bonding (and possibly antibonding) states with electrons, which controls the bond strengths, and (3) changes in the energy distribution of bonding and antibonding states as a result of atomic displacements. These features enable one to obtain considerable improvements in accuracy compared to the simple “glue models” of bonding since use is made of the physics and chemistry of bonding.

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