Rationale

The Vienna Ab-initio Simulation Package (VASP) is one of the leading electronic structure software to study chemical / physical properties and reaction pathways of solids, surfaces, and nanostructures. It is based on the atomic scale modeling from first principles by solving the many-body Schrödinger-type equation, the Kohn-Sham equations (Density Functional Theory; DFT). The software is able to tackle problems with 1-1000s atoms and applications are widely used to perform simulations of liquids, crystals, magnetism, semiconductor/insulators, surfaces, catalysts.

The software has been developed/refractored by the Kresse group at the University of Vienna and VASP Software GmbH for about ~25 years. It enables MPI and Open MP parallelism, and prior to 2011, first efforts on GPU acceleration with CUDA C were considered.

This meeting will provide the opportunity for researchers in computational chemistry and materials science to share their work, and to discuss the usage of the VASP package, not only in the applications that can be done by using this software, but also best practices for efficient exploitation of HPC systems, limitations and extensions/interfaces to other software. 

Scientific Topics

The meeting program covers several fundamental topics in the field, employing different theoretical methodologies which are best fitted for the properties to be probed and are implemented in the VASP package:

• VASP: Computation efficiencies (CPUs, GPGPUs)
• VASP: Parallelisation APIs (i.e. MPI,OpenMP, OpenACC, CUDA)
• Defect chemistry
• Catalysis (i.e. hydrogen evolution reactions, carbon reduction)
• Phase transitions
• Thermoelectrics
• Topological Insulators
• van der Waals heterostructures
• Data-driven discovery of materials