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[DFTK features](@id package-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 Kerker mixing, LDOS mixing, 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)

  • 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](@ref custom-potential), linear Cohen-Bergstresser model, the [Gross-Pitaevskii equation](@ref gross-pitaevskii), Anyonic models, etc.
    • Analytic potentials (see [Tutorial on periodic problems](@ref periodic-problems))
    • 1D / 2D / 3D systems (see [Tutorial on periodic problems](@ref periodic-problems))

  • Third-party integrations:

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

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