DFT functionals
- LDAs, GGAs, metaGGAs
- Hybrid functionals and Hartree-Fock exact exchange
Beyond DFT approaches
- Van der Waals functionals
- Semi-empirical (DFT+D) dispersion
- DFT+U
- Constrained DFT
- DMFT interface
Pseudopotentials
- Norm-conserving
- PAW
Structure and dynamics
- Fixed-cell geometry optimisation
- Fixed-cell Born-Oppenheimer molecular dynamics (NVE, NVT)
- Transition state search
- Nudged elastic band
Electronic analysis
- Electron localisation descriptors (ELF, LOL)
- Natural bond orbitals
- Electron density partitioning (AIM, Hirschfeld, ISA, DDEC, Mulliken)
Spectroscopy
- Electronic bandstucture
- Local and partial density of states
- Spectral function unfolding
- Time-dependent DFT (linear-response approach)
- Phonons (via finite-displacement method)
- Core loss spectroscopy (EELS, XAS)
- Quantum transport (Landauer-Buttiker NEGF approach)
Embedding approaches
- Implicit solvation (solvent and electrolyte models, Grand-canonical DFT)
- Embedded mean-field theory (EMFT)
- QM/MM and polarisable embedding
- Open boundary conditions
Parallelism and architectures
- MPI, OpenMP and hybrid MPI-OpenMP parallelism
- Runs on CPU-based architectures