Development of next generation accurate approximate DFT/B methods
CECAM-DE-MM1P, University of Bremen, Germany
This tutorial will accompany the CECAM-Workshop on Development of Next Generation Accurate Approximate DFT/B Methods. It has the goal to provide young scientist the opportunity to explore the capabilities of such approximate methods by participating in hands-on tutorials. The emphasis lies on the presentation of a broad range of applications, such as molecular dynamics of large systems, modeling electronic devices, calculating excited states by various methodologies. All tutorials will be based on the methods and frameworks discussed during the workshop in several talks. Therefore, the tutorials will only have a short introductory part, followed by a guided tour over several examples. The results of the example calculations will be discussed by the tutors and the participants, in order to communicate the possibilities and limitations of the various approaches to the participants. An additional free tutoring session at the end of the tutorial gives the users the possibility to try out under the guidance of the tutors any of the presented methods for their specific system.
During the tutorials, only codes will be used which are available free of charge for academic and non-profit research. Such academic codes are often only standalone codes without integration into a graphical user interface and interconnection to other codes and methods. Such kind of integration is often offered by commercial companies within their modeling suites. Since such packages are also aimed at (and also used in) academic groups, we would like to offer the possibility for three commercial companies, to present the capabilities of their integrated modeling suites, which contain approximate DFT-methods.
Mathias Rapacioli (University of Toulouse and CNRS ) - Organiser & speaker
Balint Aradi (University of Bremen) - Organiser
Thomas Frauenheim (University of Bremen) - Organiser
Ben Hourahine (University of Strathclyde) - Organiser & speaker