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CECAM-Psik school: explicit CHEMICAL-BONDING ANA ... (No replies)
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We are pleased to announce the
CECAM-Psik School on Explicit Chemical-Bonding Analysis of Materials from High-Performance First-Principles Simulations (LOBSTER), Aalto University, March 12-14, 2024
https://psi-k.net/workshops/
The need to understand why a particular material is stable or not and what holds it together is of paramount importance for computational materials science, in particular for materials yet to be made. Although most computations are dominated by high-performance density-functional theory using plane waves, understanding the complex results requires a thorough chemical-bonding analysis using local orbitals because the interference of the wave functions does not result unambiguously from the density. In the school, we will first teach how to carry out chemical-bonding analysis in general and then utilize the computer program LOBSTER 5.0 (http://www.cohp.de), processing output from VASP, ABINIT, Quantum ESPRESSO, and other programs as well. The school is targeted at researchers from various fields of computational science such as chemistry, physics, and materials science.
Topics: chemical bonding 101, LOBSTER nuts-and-bolts, plane waves & orbitals, projection to atomic orbitals, atomic charges, Madelung energy, bond indices, polarizations, LOBSTER advanced functions, projection to molecular orbitals, alternative basis sets, magnetism, defects, nanomaterials, amorphous matter, LOBSTER automation – plus hands-on sessions covering all of the above.
Speakers:
Richard Dronskowski (RWTH Aachen University), David Schnieders (RWTH Aachen University), Peter C. Müller (RWTH Aachen University), Volker L. Deringer (Oxford University), Janine George (Jena University)
To apply for the school, please check the following website:
https://schmeling.ac.rwth-aachen.de/lobster2024/index.php
Confirmed participants will be informed separately about all details on a special website. We are looking forward to seeing you in Finland.
Best wishes from Aachen and Helsinki,
Richard Dronskowski
Rina Ibragimova & Miguel Caro (local organizers)