DFTK features

The following lists the functionality of DFTK achieved in less than 10 000 lines of code. Our code has a performance comparable to standard DFT codes and runs out of the box on Linux, windows and macOS, see Installation.

Standard methods and models

• DFT models (LDA, GGA, meta-GGA): Any functional from the libxc library
• Norm-conserving pseudopotentials: Goedecker-type (GTH) or numerical (in UPF pseudopotential format), see Pseudopotentials.
• Black-box self-consistent field approaches, such as LDOS mixing (autodetects metal versus insulator) or adaptive damping.
• Direct minimisation methods, see Comparison of DFT solvers.
• Various smearing methods
• Collinear spin, see Collinear spin and magnetic systems.

Parallelisation

• MPI-based distributed parallelism (distribution over $k$-points)
• Using DFTK on GPUs: Nvidia (mostly supported) and AMD GPUs (preliminary support)
• Multi-level threading ($k$-points eigenvectors, FFTs, linear algebra)

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
• Phonon computations (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

• Many standard Input and output formats.
• AtomsBase integration and via this ecosystem an integration with the Atomistic simulation environment.
• Wannierization using Wannier.jl or Wannier90

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