DFTK features

• Standard methods and models:

  • Standard DFT models (LDA, GGA, meta-GGA): Any functional from the libxc library
  • Norm-conserving pseudopotentials: Goedecker-type (GTH, HGH) or numerical (in UPF pseudopotential format), see Pseudopotentials for details.
  • Brillouin zone symmetry for $k$-point sampling using spglib
  • Standard smearing functions (including Methfessel-Paxton and Marzari-Vanderbilt cold smearing)
  • Collinear spin polarization for magnetic systems
  • Self-consistent field approaches including adaptive mixing methods, e.g. LDOS mixing (autodetects metal versus insulator) or adaptive damping.
  • Direct minimization, Newton solver
  • Multi-level threading ($k$-points eigenvectors, FFTs, linear algebra)
  • MPI-based distributed parallelism (distribution over $k$-points)
  • Treat systems of 1000 electrons

• Ground-state properties and post-processing:

  • Total energy, forces, stresses
  • Density of states (DOS), local density of states (LDOS)
  • Band structures
  • Easy access to all intermediate quantities (e.g. density, Bloch waves)

• Response and response properties:

  • Density-functional perturbation theory (DFPT)
  • Integration of DFPT with algorithmic differentiation, e.g. Polarizability using automatic differentiation
  • Phonons (preliminary implementation)

• Unique features

  • Support for arbitrary floating point types, including Float32 (single precision) or Double64 (from DoubleFloats.jl).
  • Forward-mode algorithmic differentiation (see Polarizability using automatic differentiation)
  • Flexibility to build your own Kohn-Sham model: Anything from analytic potentials, linear Cohen-Bergstresser model, the Gross-Pitaevskii equation, Anyonic models, etc.
  • Analytic potentials (see Tutorial on periodic problems)
  • 1D / 2D / 3D systems (see Tutorial on periodic problems)

• Third-party integrations:

  • Seamless integration with many standard Input and output formats.
  • Integration with AtomsBase for passing atomic structures (see AtomsBase integration) as well as the Atomistic simulation environment.
  • Wannierization using Wannier.jl or Wannier90

• Runs out of the box on Linux, macOS and Windows

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