CP2K Summer School @ EPCC at STFC, Daresbury

Jun 19, 2018, 9:00 AM → Jun 22, 2018, 12:30 PM Europe/London

Brunner-Mond Lab (STFC, Daresbury)

Target Group: 

Academic and industry researchers in Chemistry, Materials Science, Condensed Matter Physics and Biochemistry.

Prerequisites: 

Attendees should be familiar with the concept of atomistic simulation using Density Functional Theory (DFT).  Prior experience using CP2K is not required.

Objectives:

The summer school aims to give a practical introduction to using CP2K on HPC systems for fast and accurate DFT calculations.  Lectures introducing the theory implemented in CP2K will be interspersed by tutored practical sessions, with access to ARCHER - the UK National HPC facility. In addition to tutorial exercises, there will be a chance for participants to try CP2K on their own problems of interest, supported by the instructors.  There will also be a number of presentations of recent work done using CP2K.

Learning Outcomes:

By the end of the summer school participants will be able to:

• Understand the Gaussian and Plane Waves approach to solving the Kohn-Sham equations
• Compile CP2K for an HPC system
• Set up and run an accurate CP2K calculation on HPC systems
• Select optimal parameters and parallelisation settings for an efficient CP2K calculation
• Apply CP2K to their own systems of interest

Instructors:

Iain Bethune, STFC Hartree Centre
Matthew Watkins, University of Lincoln

Registration:

Please register via the Event page