DFTK features

  • Standard methods and models:

    • Standard DFT models (LDA, GGA, meta-GGA): Any functional from the libxc library
    • Godecker norm-conserving pseudopotentials (GTH, HGH)
    • 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

  • Third-party integrations:

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

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