The 2nd Workshop on Explicit Chemical-Bonding Analysis of Materials from High-Performance First-Principles Simulations
September 10th-12th 2018 at Xi’an Jiaotong University, Xi’an, China
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. The school will teach the participants how to carry out chemical-bonding analysis in general. In particular, the newly developed computer program LOBSTER (www.cohp.de) will be introduced, 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, and it will be held during September 10–12, 2018, at Xi’an Jiaotong Univeristy, Xi’an, China. The entire event will be headed by Prof. Richard Dronskowski, Dr. Bernhard Eck, Dr. Ryky Nelson and Christina Zitlau from RWTH Aachen University, Germany, Dr. Volker L. Deringer from University of Cambridge, UK and Prof. Wei Zhang from Xi’an Jiaotong University, China.
This tutorial school is free of charge, and the selected participants are encouraged to give a poster presentation. For interested participants, please send an email with the following information to firstname.lastname@example.org Please note the deadline for registration is Aug 19th 2018.