The CARC is offering a new, free, weekly Vienna Ab initio Simulation Package workshop series, starting next week!
These hands-on oriented workshops are targeted towards undergraduate, graduate, and post-doctoral students who wish to use Density Functional Theory (DFT) methods in their research. The aim is to teach the basics of ab initio atomistic materials simulation using the Vienna Ab initio Simulation Package (VASP) plane-wave pseudopotential code. This workshop runs every Thursday from 4-6 pm, beginning January 28 and ending May 27.
Register for the workshop using your USC NetID here: https://carc.usc.edu/news-and-events/events
Full description:
“This workshop series will benefit researchers who are interested in or are starting to learn about the application of theoretical methods and techniques for the study of the physics and chemistry of the solid state. These hands-on oriented workshops are targeted towards undergraduate, graduate, and post-doctoral students who wish to use Density Functional Theory (DFT) methods in their research. The aim is to teach the basics of ab initio atomistic materials simulation using the Vienna Ab initio Simulation Package (VASP) plane-wave pseudopotential code. The workshops will consist of lectures, demonstrations, and practical hands-on sessions using the Discovery HPC cluster.
Students will be trained in the efficient use of HPC resources (i.e., simulation efficiency: setup of production-level simulations, parallel scaling, multi-level parallelism, hybrid architectures). After completing the series of workshops, the researchers will be able to independently develop and carry through density functional theory calculations as well as to analyze and judge their results.
Topics covered include:
- Planewaves, k-points, Brillouin zones, and supercells
- Cell (structure) relaxation
- Single-point energies (using a high-density k-point mesh)
- Density of states, band structure, crystal orbital Hamilton population analysis (LOBSTER)
- Reaction pathways using Nudged Elastic Band methods
- Structure and reactivity at solid surfaces
- Ab Initio Molecular Dynamics (NVE, NVT, and NPT ensembles)”