Contents
The aim of this course is to provide participants with an introduction to density functional theory workflows and selected simulation approaches using Quantum ESPRESSO and CP2K. The course consists of lectures, demonstrations, and hands-on exercises.
The topics covered are:
- Introduction to density functional theory
- Introduction to Quantum ESPRESSO
- Introduction to CP2K
- Practical simulation workflows using HPC resources
Schedule (all times in CET)
- 12:30 - 13:00: Introduction to Density Functional Theory
- 13:00 - 15:15: Quantum ESPRESSO
- 15:15 - 15:30: Break
- 15:30 - 17:30: CP2K
Prerequisites
Basic familiarity with Linux, command line usage, and molecular modeling concepts is recommended.
Hands-On
During the course, participants will be introduced to selected simulation workflows using Quantum ESPRESSO and CP2K. Hands-on exercises will be carried out using the virtual HPC cluster RedLion.