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.
Programme
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 |
Lunch | |
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 |
Lunch | |
13:45 – 15:00 | Building the VASP executable |
Trainer
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.