Difference between revisions of "HRGHowto"
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== Theory == | == Theory == | ||
===DFT=== | |||
[[How to calculate work function, electron affinity and Schottky barriers]] | [[How to calculate work function, electron affinity and Schottky barriers]] | ||
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[[How to calculate the Fermi energy for a simple metal, given a charge density]] | [[How to calculate the Fermi energy for a simple metal, given a charge density]] | ||
[[How to calculate the NEB diffusion barrier]] | |||
==Other Theory== | |||
[[How to calculate heat flow]] | [[How to calculate heat flow]] | ||
Revision as of 13:53, 3 November 2023
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 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
Other Theory
How to fit a potential using GULP and LAMMPS