Fleur

FLEUR (Full-potential Linearised augmented plane wave in EURope) is a code family for calculating groundstate as well as excited-state properties of solids within the context of density functional theory (DFT). A key difference with respect to the other MAX-codes and indeed most other DFT codes lies in the treatment of all electrons on the same footing. Thereby we can also calculate the core states and investigate effects in which these states change. FLEUR is based on the full-potential linearised augmented plane wave method, a well established scheme often considered to provide the most accurate DFT results and used as a reference for other methods. The FLEUR family consists of several codes and modules: a versatile DFT code for the ground-state properties of multicomponent magnetic one-, two- and three-dimensional solids. A focus of the code is on non-collinear magnetism, determination of exchange parameters, spin-orbit related properties (topological and Chern insulators, Rashba and Dresselhaus effect, magnetic anisotropies, Dzyaloshinskii-Moriya interaction). The SPEX code implements many-body perturbation theory (MBPT) for the calculation of the electronic excitation properties of solids. It includes different levels of GW approaches to calculate the electronic self-energy including a relativistic quasiparticle self-consistent GW approach. The experimental KKRnano code, designed for highest parallel scaling, provides the possibility to utilize current supercomputers to their full extend and is applicable to dense-packed crystals.

CoE: MaX