| Category
|
subtopics (amongst others)
|
| Theoretical background |
Pseudopotentials, PAW formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.
|
| Calculation setup |
Installation, input files, pseudopotentials, output files, INCAR tags, How to's, etc.
|
| Electronic minimization |
Self-consistency cycle, blocked-Davidson algorithm, RMM-DIIS, direct optimization of the orbitals, preconditioning, density mixing, etc.
|
| Electronic ground-state properties |
Band structure, density of states, partial DOS and on-site charge and magnetization (LORBIT), electrostatics, charge density, potential, etc.
|
| Spin degree of freedom |
Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
|
| Exchange-correlation functionals |
LDA, GGA, meta-GGA, DFT+U, hybrid functionals, van der Waals functionals.
|
| Symmetry and structure |
Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
|
| Ionic mimimization |
Structure optimization, ionic-mimimization methods, forces, transition states, etc.
|
| Molecular dynamics |
Barostats, thermostats, ensembles, etc.
|
| Ensemble properties |
Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, etc.
|
| Advanced molecular-dynamics sampling |
Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc.
|
| Machine-learned force fields |
Training and application of force fields.
|
| Phonons |
Lattice vibrations, electron-phonon interactions.
|
| Response theory |
Static and frequency-dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray), phonons, etc.
|
| Many-body perturbation theory |
ACFDT, BSE, GW, MP2, CRPA.
|
| Localized basis and projection |
Obtaining Wannier functions, SCDM, partial DOS and on-site charge and magnetization (LORBIT), Constrained-random-phase approximation
|
| Performance |
Parallelization, memory management, profiling, etc.
|
