| Category
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subtopics (amongst others)
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| Theoretical background |
We collect theory pages from all the different areas VASP offers functionalities. These can also be found in the corresponding category of the topic. For instance, the article on the Blocked-Davidson algorithm is also linked from the electronic minimization page.
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| Calculation setup |
The computational setup considers the installation, the input and output files, performance, etc. To learn how to set up your calculation, it is probably best to look for a how-to page, e.g., setting up an electronic minimization, band-structure calculation using DFT, constructing Wannier orbitals, structure optimization, etc.
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| 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.
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| Electronic ground-state properties |
Band structure, density of states, partial DOS and on-site charge and magnetization (LORBIT), electrostatics, charge density, potential, etc.
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| Spin degree of freedom |
Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
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| Exchange-correlation functionals |
LDA, GGA, meta-GGA, DFT+U, hybrid functionals, van der Waals functionals.
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| Symmetry and structure |
Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
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| Ionic minimization |
Structure optimization, ionic-minimization methods, forces, transition states, etc.
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| Molecular dynamics |
Barostats, thermostats, ensembles, etc.
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| Ensemble properties |
Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, etc.
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| Advanced molecular-dynamics sampling |
Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc.
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| Machine-learned force fields |
Training and application of force fields.
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| Phonons |
Lattice vibrations, finite differences, phonon dispersion relation.
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| Electron-phonon interactions |
Band-structure renormalization, transport, stochastic sampling.
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| Response theory |
Static and frequency-dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray, NMR), phonons, etc.
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| Many-body perturbation theory |
ACFDT, BSE, GW, MP2, cRPA.
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| Localized basis and projection |
Obtaining Wannier functions, SCDM, partial DOS and on-site charge and magnetization (LORBIT), Constrained-random-phase approximation
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| Performance |
Parallelization, memory management, profiling, etc.
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