Tight Binding Wave Functions

Thread starter wellery
Start date Jul 26, 2015
Tags

Functions Tight binding Wave Wave functions

In summary, Tight Binding Wave Functions are a method used to approximate the electronic wave functions of a material by combining atomic orbitals. This method is useful for modeling the electronic properties of various materials and making predictions about their electronic structure and behavior. The main assumptions in these calculations are that the wave functions are localized and that interactions between neighboring atoms can be described by a simple potential function. The accuracy of these calculations varies depending on the complexity of the material and chosen parameters, but they can provide good qualitative agreement with experimental results. Tight Binding Wave Functions are often used as a simpler version of more advanced electronic structure calculation methods, such as density functional theory or ab initio calculations. They can serve as a starting point for these more advanced methods, providing a

Jul 26, 2015

wellery

Dear all,

Could somebody please, indicate me some tutorial, in order to generate a 3D grid to plot the wave function using the Hamiltonian eigenvalues and the slater type orbitals ?

Thanks in advance,

Wellery

Physics news on Phys.org

Jul 29, 2015

DrDu

Science Advisor

You could try out Yaehmop:
http://yaehmop.sourceforge.net/

Related to Tight Binding Wave Functions

1. What is the concept of Tight Binding Wave Functions?

Tight Binding Wave Functions refer to a method of approximating the electronic wave functions of a material, using a combination of atomic orbitals as a basis set.

2. How is the Tight Binding Wave Function method useful?

This method is useful for modeling the electronic properties of various materials, such as metals, semiconductors, and insulators, and can provide insights into their electronic structure and behavior.

3. What are the assumptions made in Tight Binding Wave Function calculations?

The main assumptions are that the electronic wave functions are localized around individual atoms and that the interactions between neighboring atoms can be described by a simple potential function.

4. How accurate are Tight Binding Wave Function calculations?

The accuracy of these calculations depends on the complexity of the material and the chosen parameters. In some cases, they can provide good qualitative agreement with experimental results, but for more complex systems, they may require additional corrections.

5. How are Tight Binding Wave Functions related to other methods of electronic structure calculation?

Tight Binding Wave Functions can be seen as a simpler, more approximate version of more sophisticated methods, such as density functional theory or ab initio calculations. They are often used as a starting point for these more advanced methods, providing a good initial approximation for the electronic structure of a material.