Category:Howto
All Howto's will show up here. A lecture on a quick start to ab-initio calculations is available on our YouTube channel.
Pages in category "Howto"
The following 82 pages are in this category, out of 82 total.
B
- Bandgap renormalization due to electron-phonon coupling
- Best practices for Bethe-Salpeter calculations
- Best practices for machine-learned force fields
- Bethe-Salpeter equation for core excitations
- Bethe-Salpeter-equations calculations
- Biased molecular dynamics calculations
- Blue moon ensemble calculations
- Born effective charges
C
- Calculating the chemical shieldings
- Calculating the electric field gradient
- Calculating the hyperfine-coupling constant
- Calculating the magnetic susceptibility
- Calculation of atoms
- Calculation of dimers
- Choosing pseudopotentials
- Computing the phonon dispersion and DOS
- Computing the work function
- Constrained molecular dynamics calculations
- Constructing Wannier orbitals
E
H
M
- Machine learning force field calculations: Basics
- Many-body dispersion energy
- Many-body dispersion energy with fractionally ionic model for polarizability
- MDALGO
- Memory requirements
- Metadynamics calculations
- Minimal reproducible example
- Molecular dynamics calculations
- MP2 calculations
- Müller-Plathe method
P
- Partial charge densities and STM simulations
- PAW control tags
- Phonons from density-functional-perturbation theory
- Phonons from finite differences
- Plugins
- Practical considerations for transition state finding calculations
- Practical guide to GW calculations
- Preparing a POTCAR
- Preparing a Super Cell
- Pulay stress