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Electronic Properties Tutorials

In the present section, we introduce the most common operations supported on our platform for performing electronic structure computations on materials, implemented through the Density Functional Theory model.

Band Structure

We review the procedure for computing the electronic band structure of crystalline samples in this tutorial.

Band Gap

The calculation of the band gap is explained here.

Density of States

We also offer instructions on how to evaluate the electronic Density of States under this other tutorial page.

Charge Density Mesh

Finally, we conclude our review of the electronic properties of materials by covering a tutorial page dedicated to the computation of the Electronic Charge Density Mesh.

Fermi Surface

We review the steps involved in the calculation and visualization of the Fermi Surface of metallic crystalline samples such as copper under this page.

HSE Calculations

In other tutorial, we demonstrate how the use of the hybrid HSE functional can yield more accurate results for the example case of a band-gap computation with VASP.

A similar Band Gap calculation with Quantum ESPRESSO is available here. And for the Band Structure - in this tutorial.

GW Calculations

This tutorial illustrate how the results for the Band Gap can be more accurate through the use of the GW Approximation.