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Featured topics
| Category
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subtopics (amongst others)
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| Theoretical background |
Density-functional theory, pseudopotentials, projector-augmented-wave formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.
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| Calculation setup |
Installation, input files, output files, INCAR tags, How to's, etc.
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| Electronic minimization |
Self-consistency cycle, blocked-Davidson algorithm, RMM-DIIS, direct optimization of the orbitals, 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, 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 mimimization |
Structure optimization, ionic-mimimization 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, electron-phonon interactions.
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| Response theory |
Static and frequency-dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray), 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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Support
If you have questions or run into trouble, please have a look at the known issues and/or post a question on the VASP Forum.
| Mind: We offer support on a courtesy basis only, not as a contractual service.
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