| Category
|
subtopics (amongst others)
|
| Theoretical background |
In this category, we collect theory pages from all the different areas VASP offers functionalities. These can also be reached from the corresponding category. For instance, the article on the Blocked-Davidson algorithm is also linked from the electronic minimization page.
|
| Calculation setup |
This category contains all pages and topics relevant to the computational setup. For instance, installation, files, performance, etc. To learn how to setup your calculation, it is probably best to look for a how-to page, e.g. Band-structure calculation using hybrid functionals.
|
| Electronic minimization |
Electronic minimization is the central task in many calculations. Here, you find pages describing the self-consistency cycle, different algorithms, e.g., blocked-Davidson algorithm, RMM-DIIS, direct optimization of the orbitals, and related topics like 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 minimization |
Structure optimization, ionic-minimization 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, finite differences, phonon dispersion relation.
|
| Electron-phonon interactions |
Band-structure renormalization, transport, stochastic sampling.
|
| 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.
|
