Difference between revisions of "HRGHowto"
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== Theory == | == Theory == | ||
===DFT - How to calculate=== | |||
[[How to calculate work function, electron affinity and Schottky barriers]] | [[How to calculate work function, electron affinity and Schottky barriers]] | ||
| Line 10: | Line 12: | ||
[[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]] | |||
[[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 calculate heat flow]] | |||
[[How to fit a potential using GULP and LAMMPS]] | |||
== Software == | == Software == | ||
| Line 15: | Line 31: | ||
[[Jmol to display vibrational modes]] | [[Jmol to display vibrational modes]] | ||
<br /> | |||
[[Git repository management]] | |||
<br /> | <br /> | ||
[[Quantum Espresso]] | [[Quantum Espresso]] | ||
[[Fortran quick tips and version tricks]] | |||
[[Link to departmental info etc]] | |||
Latest revision as of 11:40, 28 April 2026
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