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! scope="col" class="unsortable" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | ''subtopics (amongst others)''
! scope="col" class="unsortable" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | ''subtopics (amongst others)''
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|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Density-functional theory, projector-augmented-wave method, molecular dynamics, GW approximation, etc.
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Density-functional theory, [[:Category:Pseudopotentials]], [[Projector-augmented-wave_formalism]], molecular dynamics, GW approximation, etc.
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|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | [[:Category:Installation|Installation]], [[:Category:Input files|input files]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], [[:Category:Howto|How to's]], etc.
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | [[:Category:Installation|Installation]], [[:Category:Input files|input files]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], [[:Category:Howto|How to's]], etc.

Revision as of 15:16, 19 October 2023

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Featured topics

Category subtopics (amongst others)
Theoretical background Density-functional theory, Category:Pseudopotentials, Projector-augmented-wave_formalism, molecular dynamics, GW approximation, etc.
Calculation setup Installation, input files, output files, INCAR tags, How to's, etc.
Electronic minimization Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, density mixing, etc.
Electronic ground-state properties Band structure, density of states, 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, transition states, pair-correlation function for liquids, etc.
Ionic mimimization Structure optimization, ionic-mimimization methods, forces, etc.
Molecular dynamics Barostats, thermostats, ensembles, etc.
Ensemble properties Monitoring geometric parameters, pair-correlation function, 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, etc.
Performance Parallelization, memory management, profiling, etc.
Outlook Features that will only be available in VASP.6.X.

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