Category

subtopics (amongst others)

Theoretical background 
Densityfunctional theory, pseudopotentials, projectoraugmentedwave formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.

Calculation setup 
Installation, input files, output files, INCAR tags, How to's, etc.

Electronic minimization 
Selfconsistency cycle, blockedDavidson algorithm, RMMDIIS, direct optimization of the orbitals, preconditioning, density mixing, etc.

Electronic groundstate properties 
Band structure, density of states, partial DOS and onsite charge and magnetization (LORBIT), electrostatics, etc.

Spin degree of freedom 
Spinorbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.

Exchangecorrelation functionals 
LDA, GGA, metaGGA, DFT+U, hybrid functionals, van der Waals functionals.

Symmetry and structure 
Crystal symmetry, reciprocal space, surfaces, paircorrelation function for liquids, etc.

Ionic mimimization 
Structure optimization, ionicmimimization methods, forces, transition states, etc.

Molecular dynamics 
Barostats, thermostats, ensembles, etc.

Ensemble properties 
Monitoring geometric parameters, paircorrelation function, thermal conductivity, diffusion, etc.

Advanced moleculardynamics sampling 
Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc.

Machinelearned force fields 
Training and application of force fields.

Phonons 
Lattice vibrations, electronphonon interactions.

Response theory 
Static and frequencydependent dielectric properties, Berry phases, spectroscopy (UV, VIS, Xray), phonons, etc.

Manybody perturbation theory 
ACFDT, BSE, GW, MP2, CRPA.

Localized basis and projection 
Obtaining Wannier functions, SCDM, partial DOS and onsite charge and magnetization (LORBIT), Constrainedrandomphase approximation

Performance 
Parallelization, memory management, profiling, etc.
