Density functional theory software

FLEUR

The FLEUR code (also Fleur or fleur) is an open-source scientific software package for the simulation of material properties of crystalline solids, thin films, and surfaces. It implements Kohn-Sham density functional theory (DFT) in terms of the all-electron full-potential linearized augmented-plane-wave method. With this, it is a realization of one of the most precise DFT methodologies. The code has the common features of a modern DFT simulation package. In the past, major applications have been in the field of magnetism, spintronics, quantum materials, e.g. in ultrathin films, complex magnetism like in spin spirals or magnetic Skyrmion lattices, and in spin-orbit related physics, e.g. in graphene and topological insulators. (Wikipedia).

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Related pages

Hybrid functional | Electronic correlation | Electronic band structure | Magnetocrystalline anisotropy | Exchange interaction | Density of states | Density functional theory | Antisymmetric exchange | Local-density approximation | Linearized augmented-plane-wave method