2018年7月9日

Lobster

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 lobster@ac.rwth-aachen.de Please note the deadline for registration is Aug 19th 2018.

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No matter how complicated the structure, a COHP calculation can (in principle) be done as soon as a self-consistent electronic wavefunction has been computed, and the number of programs which support it is growing. The COHP tool extracts the important chemical information and makes it available at one glance! While COHP analysis has been restricted to local-orbital band-structure codes (such as TB-LMTO-ASA) in the past, it is possible to project COHP (and also COOP) information from plane-wave DFT data. This has been accomplished between 2011 and now, and we proudly present the computer program Link LOBSTER which digests electronic-structure output from Link VASP, Link ABINIT and Link Quantum ESPRESSO, at present. Other codes may follow!