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Featured topics

Category subtopics (amongst others)
Theoretical background Density-functional theory, pseudopotentials, projector-augmented-wave 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 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, 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.


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