HRGHowto
Revision as of 11:40, 28 April 2026 by Shepplestone (talk | contribs)
This page will list a set of how-to tutorials made by the ARTEMIS research group. These tutorials hope to cover a wide range of theoretical (computational and analytical) and software-based areas.
Theory
DFT - How to calculate
How to calculate work function, electron affinity and Schottky barriers
How to calculate Gibbs free energy from phonon frequencies
How to calculate the formation energy of various systems
How to calculate the Fermi energy for a simple metal, given a charge density
How to calculate the NEB diffusion barrier
How to calculate the dielectric constant in VASP
How to calculate the energy correction for charged defects
How to calculate electron-phonon interaction
Other Theory
How to fit a potential using GULP and LAMMPS
Software
Jmol to display vibrational modes