Features that are likely to be released and already documented are enumerated below. However, it needs to be understood that some features that are listed below might not become available in the first release of VASP.6, though, they likely to become available on the long run.
Features that are scheduled for release with VASP.6 include
- OpenACC to support GPUs
- Time evolution code to quickly determine frequency dependent response functions for DFT
- Adaptively compressed exchange (speeds up Davidson algorithm by factor 2-3 for hybrid functionals)
- Cubic scaling RPA and GW, including forces for insulating systems (relaxation, MD and phonons are internally supported)
- Finite temperature RPA
- Constrained RPA to obtain screened U
- Electron-phonon coupling using Wannier interpolation (under development, not released)
- Dielectric-dependent hybrid functionals in which the mixing parameters of Fock exchange are fully nonempirical and determined from the dielectric function, see LMODELHF
- SCAN + rvv10 support
- Libxc support for GGA and meta-GGA functionals
- Improved and unified error handling
- Numerous bug fixes
This category has the following 4 subcategories, out of 4 total.
Pages in category "VASP6"
The following 54 pages are in this category, out of 54 total.