Date: Thursday and Friday October 23-24 2014, 9:30-16:30
Location: Campus Middelheim, building A, room 143, Middelheimlaan 1, 2020 Antwerpen

What is VASP?

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.


Thursday Oct 23 2014

10:00 – 11:00
Overview of modern Electronic Structure codes and general performance aspects of Electronic Structure codes
11:00 – 11:30
Coffee break
11:30 – 12:30
Introduction to VASP

13:45 – 14:45
VASP specifics: influential settings, parallelization and scaling - PART I
14:45 – 15:15
Coffee break
15:15 – 16:00
Discussion and Q&A

Friday Oct 24 2014

11:00 – 12:00
VASP specifics: influential settings, parallelization and scaling - PART II
12:00 – 12:30
Discussion and Q&A

13:45 – 15:00
Building the VASP executable


Peter Larsson works as an high performance computing application expert at the National Supercomputer Centre (NSC) in Linköping, Sweden. Prior to joining NSC in 2011, he worked as a system administrator and software developer. At NSC, he works with advanced user support, HPC consulting, application profiling, tuning, and training. He runs a blog covering ab initio software, where he has published several benchmarking studies and best practice guides, with a specific focus on the VASP program. He received his PhD in Physics from Uppsala University in 2009 and has published 10 scientific papers in the field of computational materials science.