We are pleased to announce the

CECAM School on Explicit Chemical-Bonding Analysis of Materials from High-Performance First-Principles Simulations, Jülich, September 25-29, 2017

http://ssc.rwth-aachen.de/cecam

and

https://www.cecam.org/workshop-1372.html

The need to understand why a particular material is stable or not is of paramount importance for computational materials science. Today, most computations are clearly dominated by high-performance density-functional theory (DFT) using plane waves, but understanding the often incredibly complex results frequently benefits by a thorough chemical-bonding analysis using local orbitals. In the school, we will teach how to carry out chemical-bonding analysis in general. In particular, we will utilize the newly developed computer program LOBSTER, which has been designed to suit the needs of high-performance materials simulations by being able to process output from VASP, ABINIT, and Quantum ESPRESSO. The school is targeted at researchers from various fields of computational science such as chemistry, physics, and materials science.

Topics: Why chemical-bonding analysis? - From bands to DOS and COOP/COHP - Plane waves and atomic orbitals - Orbital mixing and ionicity - Pseudopotentials and PAW potentials - Bonding analysis in large systems (BWDF) - Surfaces, defects, nanomatter - Chemical bonding and magnetism - Interfacing LOBSTER - Complex systems

Speakers:

* Richard Dronskowski (RWTH Aachen University)
* Gordon J. Miller (Iowa State University)
* Andrei L. Tchougreeff (Russian Academy of Science, Moscow)
* Bernhard Eck (RWTH Aachen University)
* Marc Esser (RWTH Aachen University)
* Stefan Maintz (NVIDIA)
* Ryky Nelson (RWTH Aachen University)
* Volker L. Deringer (Cambridge University)

More information may be found on the aforementioned CECAM website which also allows applying for the school.

We are looking forward to seeing you in Jülich. 

Best wishes from Aachen,

Richard Dronskowski, Gordon J. Miller, Andrei L. Tchougreeff (the organizers)