Muffin-Tin Recipes - Hands-On Workshop on Electronic Structure Calculations with the FLEUR Code
Forschungzentrum Jülich, Germany
The density-functional theory (DFT) provides the most practical framework to compute atomistic properties of solids, liquids, clusters and molecules from the basic laws of quantum mechanics and has spread to various applications in physics, chemistry, materials science, biology, mineralogy, engineering etc. Atomistic computations have achieved a high degree of sophistication. In many cases one can predict the observable properties ``ab-initio'' without any adjustable parameters. A diverse spectrum of versatile, complex and rather sophisticated electronic structure methods have been developed to compute an unmanageably large spectrum of properties in a multitude of rather different systems. The use and application of these electronic structure methods require a thorough training at a location where users meet developers of such methods.
In condensed matter physics and materials science the full-potential linearized augmented planewave (FLAPW) method has emerged as a widely used very robust and precise state-of-the-art ab initio electronic structure technique with reasonable computational efficiency to simulate the electronic properties of materials on the basis of density-functional theory (DFT). Due to the high precision it is widely accepted that it provides the density-functional answer to the problem. The FLAPW method is an all-electron algorithm which is universally applicable to all atoms of the periodic table in particular to transition metals and rare-earths and to multi-atomic systems with compact as well as open structures. Due to the all-electron nature of the method, magnetism is included rigorously and nuclear quantities e.g. isomer shift, hyperfine field, electric field gradient (EFG), and core level shift are calculated routinely. There are several successful implementations of the FLAPW method under development and in use.
There is an increasing request from users to provide a tutorial on the FLEUR code (www.flapw.de), a publicly available FLAPW package, that was developed in the recent years along the direction of treating electronically complex bulk materials and materials in two and one dimension. It is able to deal with complex non-collinear magnetism, excitations on the basis of many-body perturbation theory and spin-dependent transport properties.
Gustav Bihlmayer ( Forschungszentrum Jülich ) - Organiser
Stefan Blügel ( Forschungszentrum Jülich ) - Organiser
Daniel Wortmann ( Forschungszentrum Jülich ) - Organiser
Kirill Belashchenko ( University of Nebraska-Lincoln, NE ) - Organiser