README.md

dftbplus_tutorial

DFTB+ tutorial written by Alessandro Pirrotta.

This tutorial can be used on Linux system with the Slurm Workload Manager. Both binary files and Slater-Koster parameters are NOT included here as can be downloaded from http://dftbplus.org and http://www.dftb.org.

In this tutorial I show hot to get started with the use of DFTB+ in computational chemistry. This tutorial includes:

• Geometry optimisation of a small molecule;
• Obtaining cube files of molecular orbitals;
• Transmission and local current computations on molecular junction.

To generate a molecular junction, see the molecular_junction_generator code in my GitHub: https://github.com/alessap/molecular_junction_generator

What is in it:

tut01/ geometry optimization

tut02/ plot orbitals

tut03/ cluster transport computation (without periodic boundary conditions (pbc))

tut04/ supercell transport computation using a modified version of DFTB+NEGF (with pbc)

What you should get from http://dftbplus.org and http://www.dftb.org:

bin/ the executables used in the tutorial should be placed here.

slater_koster/ the Slater-Koster parameters used by DFTB+ in this tutorial should be placed here.