The tight-binding method for interpolating first-principles total energy results

1997 ◽  
Vol 18 (6) ◽  
pp. 593-597 ◽  
Author(s):  
D. A. Papaconstantopoulos ◽  
M. J. Mehl
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Tight Binding ◽  
Tight Binding Method

Tight-Binding Hamiltonians for Carbon and Silicon

1997 ◽  
Vol 491 ◽  
Author(s):  
D. A. Papaconstantopoulos ◽  
M. J. Mehl ◽  
S. C. Erwin ◽  
M. R. Pederson
Keyword(s):  
Band Structure ◽  
Total Energy ◽  
Elastic Constants ◽  
First Principles ◽  
Equations Of State ◽  
Tight Binding ◽  
First Principles Calculations ◽  
Energy Bands ◽  
Tight Binding Method ◽  
Correct Energy

ABSTRACTWe demonstrate that our tight-binding method - which is based on fitting the energy bands and the total energy of first-principles calculations as a function of volume - can be easily extended to accurately describe carbon and silicon. We present equations of state that give the correct energy ordering between structures. We also show that quantities that were not fitted, such as elastic constants and the band structure of C60, can be reliably obtained from our scheme.

Semi-Empirical Tight-Binding Parameters for Total Energy Calculation in Zinc

1997 ◽  
Vol 491 ◽  
Author(s):  
A. Bere ◽  
A. Hairie ◽  
G. Nouet ◽  
E. Paumier
Keyword(s):  
Total Energy ◽  
Interatomic Potential ◽  
Tight Binding ◽  
Energy Calculation ◽  
Extended Defects ◽  
Binding Parameters ◽  
Total Energy Calculation ◽  
Tight Binding Method ◽  
The Stability ◽  
Semi Empirical

ABSTRACTThe semi-empirical tight-binding method is used to build up an interatomic potential in zinc. Using relaxed structures, the parameters are fitted to the lattice parameters, the elastic constants and the vacancy formation energy. The total energy calculation predicts the stability of the h.c.p. structure. The potential is used to calculate the energy of some extended defects: the basal stacking fault and two twin boundaries.

Dirac–Weyl semimetal phase in noncentrosymmetric transition metal monochalcogenides MoTe and WTe

2019 ◽  
Vol 7 (39) ◽  
pp. 12151-12159 ◽  
Author(s):  
Lijun Meng ◽  
Jiafang Wu ◽  
Yizhi Li ◽  
Jianxin Zhong
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Tight Binding ◽  
Low Energy ◽  
Effective Model ◽  
First Principles Calculations ◽  
Topological Properties ◽  
Weyl Semimetal ◽  
Tight Binding Method

We investigated the topological properties of hexagonal transition metal monochalcogenides (TMMs) MoTe and WTe by combining first-principles calculations, the Wannier-based tight-binding method and the low energy k·p effective model.

scholarly journals Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

2003 ◽  
Vol 26 (1) ◽  
pp. 155-158 ◽  
Author(s):  
B. T. Cong ◽  
P. N. A. Huy ◽  
P. K. Schelling ◽  
J. W. Halley
Keyword(s):  
Total Energy ◽  
Tight Binding ◽  
Energy Calculation ◽  
Total Energy Calculation ◽  
Self Consistent ◽  
Tight Binding Method

Determination of Total Energy Tight Binding Parameters from First Principles Calculations Using Adaptive Simulated Annealing

2001 ◽  
Vol 700 ◽  
Author(s):  
Anders G. Froseth ◽  
Peter Derlet ◽  
Ragnvald Hoier
Keyword(s):  
Simulated Annealing ◽  
Total Energy ◽  
First Principles ◽  
Linear Optimization ◽  
Tight Binding ◽  
Accurate Method ◽  
Optimization Method ◽  
Binding Parameters ◽  
Non Linear

AbstractEmpirical Total Energy Tight Binding (TETB) has proven to be a fast and accurate method for calculating materials properties for various system, including bulk, surface and amorphous structures. The determination of the tight binding parameters from first-principles results is a multivariate, non-linear optimization problem with multiple local minima. Simulated annealing is an optimization method which is flexible and “guaranteed” to find a global minimum, opposed to classical methods like non-linear least squares algorithms. As an example results are presented for a nonorthogonal s,p parameterization for Silicon based on the NRL tight binding formalism.

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