Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

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Development of Problem Solving Environment for Large Scale Electronic Structure Calculations Based on Tight Binding Method

Journal of Convergence Information Technology ◽

10.4156/jcit.vol5.issue4.20 ◽

2010 ◽

Vol 5 (4) ◽

pp. 195-203

Author(s):

Kentaro Takai ◽

Chioko Kaneta ◽

Yuji Uehara ◽

Yoshimasa Kadooka

Keyword(s):

Electronic Structure ◽

Problem Solving ◽

Large Scale ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Problem Solving Environment ◽

Tight Binding Method ◽

Structure Calculations

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WITHDRAWN: Non-primitive rectangular supercells for tight-binding electronic structure calculations

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.11.064 ◽

2010 ◽

Author(s):

T.B. Boykin

Keyword(s):

Electronic Structure ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Structure Calculations

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Surface and Interface Electronic Structure Calculations with Empirical Tight Binding Models

Physica Scripta ◽

10.1088/0031-8949/35/4/016 ◽

1987 ◽

Vol 35 (4) ◽

pp. 504-509 ◽

Cited By ~ 25

Author(s):

M C Muñoz ◽

V R Velasco ◽

F Garcia-Moliner

Keyword(s):

Electronic Structure ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Surface And Interface ◽

Binding Models ◽

Structure Calculations

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Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.4826164 ◽

2013 ◽

Vol 139 (16) ◽

pp. 164110 ◽

Cited By ~ 2

Author(s):

Álvaro Ruiz-Serrano ◽

Chris-Kriton Skylaris

Keyword(s):

Electronic Structure ◽

Constrained Optimization ◽

Electronic Structure Calculations ◽

Localized Orbitals ◽

Search Direction ◽

Structure Calculations

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Electronic structure calculations forPrOs4Sb12filled skutterudite. A theoretical approach using extended Huckel tight-binding method

Physical Review B ◽

10.1103/physrevb.70.045108 ◽

2004 ◽

Vol 70 (4) ◽

Cited By ~ 8

Author(s):

Donald H. Galvan ◽

Cuauhtémoc Samaniego

Keyword(s):

Electronic Structure ◽

Theoretical Approach ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Extended Hückel ◽

Tight Binding Method ◽

Structure Calculations

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Prototype fcc-based binary-alloy phase diagrams from tight-binding electronic-structure calculations

Physical Review B ◽

10.1103/physrevb.36.3161 ◽

1987 ◽

Vol 36 (6) ◽

pp. 3161-3174 ◽

Cited By ~ 49

Author(s):

P. Turchi ◽

M. Sluiter ◽

D. de Fontaine

Keyword(s):

Electronic Structure ◽

Phase Diagrams ◽

Binary Alloy ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Structure Calculations

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Theoretical Study of Excess Electron Attachment Dynamics to the Guanine–Cytosine Base Pair: Electronic Structure Calculations and Ring–Polymer Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp4067058 ◽

2013 ◽

Vol 117 (45) ◽

pp. 11403-11410 ◽

Cited By ~ 7

Author(s):

Yuji Sugioka ◽

Takehiro Yoshikawa ◽

Toshiyuki Takayanagi

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Base Pair ◽

Theoretical Study ◽

Electron Attachment ◽

Electronic Structure Calculations ◽

Ring Polymer ◽

Dynamics Simulations ◽

Structure Calculations

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Third Neighbor Analytic Tight-Binding Solutions for Electronic Structure of Carbon Nanosystems

Materials Science Forum ◽

10.4028/www.scientific.net/msf.659.197 ◽

2010 ◽

Vol 659 ◽

pp. 197-202

Author(s):

István László

Keyword(s):

Electronic Structure ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Diagonal Matrix ◽

Graphene Sheets ◽

Matrix Elements ◽

Structure Calculations

Third neighbor analytic tight-binding formulae were obtained for graphene sheets and nanotubes. After fitting the corresponding of-diagonal matrix elements can be used in numerical electronic structure calculations of nanotubes and corrugated graphene.

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