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The program package WIEN2k allows performing electronic structure calculations of solids using density functional theory (DFT), the model which provides extremely useful and precise information concerning the electronic structure of ordered crystal structures and surfaces, including hypothetical/artificial structures which can be also considered. Information regarding the electronic, optical, or magnetic properties becomes available. Such calculations can predict whether a system is an insulator or a metal, has an ordered magnetic structure or not, etc. Chemical bonding can also be analyzed, thus enabling prediction of how the system changes under pressure or due to substitutions or defects. The examples mentioned above are just a small selection to illustrate what possibilities of DFT, as embodied in the WIEN2k code, can be provided.
Turbomole is an efficient software package for large-scale quantum chemical simulations of molecules, clusters, and – since the version 7.0 - periodic solids. Turbomole employs such electronic structures methods like the density functional theory (DFT), Hartree-Fock (HF) and several post-HF methods, e. g. second order Møller–Plesset theory and certain variants of coupled cluster methods, all utilizing Gaussian basis sets. These methods are combined with higly efficient and numerically stable algorithms, making Turbomole one of the fastest and the most reliable programs in the field. Turbomole provide information on geometry, thermodynamics, electronic structure and spectroscopic properties (IR, UV-Vis, NMR) of molecules.
The WIEN2k workshop is planned as a three day activity with lectures on the scientific aspects of the method, applications, hand-on activities on selected examples. The only pre-requisite is to have a basic knowledge of solid state physics and chemistry.
The Turbomole workshop is planned as a two day activity with lectures on the scientific aspects of the method, applications, hand-on activities on selected examples. The only prerequisite is to have a basic knowledge of quantum physics and chemistry.