Improving the efficiency of FP-LAPW calculations. Nature of problem: For ab-initio studies of the electronic and magnetic properties of poly-atomic systems, such as molecules, crystals and surfaces. Solution method: The full-potential linearized augmented plane wave (FP-LAPW) method is well known to enable accurate calculations of the electronic structure and magnetic properties of crystals [2,3,4,5,6,7,8,9,10,11,12]. Within the supercell approach it has also been used for studies of defects in the bulk and for crystal surfaces.
Keywords for this software
References in zbMATH (referenced in 5 articles , 1 standard article )
Showing results 1 to 5 of 5.
- Di Napoli, Edoardo; Peise, Elmar; Hrywniak, Markus; Bientinesi, Paolo: High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods (2017)
- Finocchi, Fabio; Goniakowski, Jacek; Gonze, Xavier; Pisani, Cesare: An introduction to first-principles simulations of extended systems (2003)
- Aray, Yosslen; Rodriguez, Jesus; Vega, David: An implementation of the atoms in molecules theory to the FPLAPW method (2002)
- Schwarz, K.; Blaha, P.; Madsen, G.K.H.: Electronic structure calculations of solids using the WIEN2k package for material sciences (2002)
- Petersen, Max; Wagner, Frank; Hufnagel, Lars; Scheffler, Matthias; Blaha, Peter; Schwarz, Karlheinz: Improving the efficiency of FP-LAPW calculations (2000)