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Schools

Explicit Chemical-Bonding Analysis of Materials from High-Performance First-Principles Simulations

September 25, 2017 to September 29, 2017
Location : CECAM-DE-JUELICH

Organisers

  • Richard Dronskowski (Institute of Inorganic Chemistry at RWTH Aachen University, Germany)
  • Gordon J. Miller (Iowa State University, USA)
  • Andrei L. Tchougreeff (A.N. Frumkin Institute of Physical Chemistryy and Electrochemistry of Russian Academy of Science, Russian Federation)

Supports

   CECAM

   JARA-HPC

Description

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.

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