The FLEUR code family is a program package for calculating ground-state as well as excited-state properties of solids. It is based on the full-potential linearized augmented-plane-wave (FLAPW) method [1-4]. The strength of the FLEUR code [5,6] lies in applications to bulk, semi-infinite, two- and one-dimensional solids , solids of nearly all chemical elements of the periodic table, solids with complex open structures, low symmetry, with complex non-collinear magnetism  in combination with spin-orbit interaction [9,10], external electric fields, and the treatment of spin-dependent transport properties [11,12]. It is an all-electron method and thus treats core and valence electrons and can deal with hyperfine properties. The inclusion of local orbitals allows a systematic extension of the LAPW basis that enables a precise treatment of semicore states , unoccupied states [14,15], and an elimination of the linearization error in general . A large variety of local and semi-local (GGA) exchange and correlation functionals are implemented, including the LDA+U approach. In recent years the code has been developed further to make contact to electronically complex materials. Hybrid functionals [17,18] and the optimized-effective-potential (OEP) method [15,19] have been implemented. Wannier functions  can be constructed to make contact to realistic model Hamiltonians. Excitations can be treated on the basis of the GW approximation [21,22] and ladder diagrams are included to compute spin-wave excitations . The Hubbard U can be calculated in the constrained random phase approximation (cRPA) .
Keywords for this software
References in zbMATH (referenced in 3 articles )
Showing results 1 to 3 of 3.
- Winkelmann, Jan; Springer, Paul; Di Napoli, Edoardo: ChASE: Chebyshev accelerated subspace iteration eigensolver for sequences of Hermitian eigenvalue problems (2019)
- Di Napoli, Edoardo; Peise, Elmar; Hrywniak, Markus; Bientinesi, Paolo: High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods (2017)
- Chen, Huajie; Schneider, Reinhold: Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations (2015)