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


  • 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)


  • 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