High Performance Computing infrastructure

Introduction to CP2K

CP2K (https://www.cp2k.org) is a suite of modules for electronic structure and molecular dynamics simulations. It is optimally suited for
the simulation of complex condensed phase systems and materials.

The goal of the CP2K tutorial is to provide to researchers and students in the field of molecular simulations
an introduction to the most relevant computational tools implemented within the CP2K program package,
and to encourage modular, flexible, and problem oriented thinking while using them.

This tutorial focuses on methodologies available in CP2K. The most standard methods as well as some of the more
advanced features will be introduced by overviews of background theory and through examples of application,
always related to the specific implementation in this code.
Recurring topics in the tutorial are the scaling of algorithms, the combination of different levels of theory and of sampling,
and tools and strategies for the analysis of results.

Dates

Mon-Wed 11-13 March 2019 from 9:00 to 17:00

Topics covered

  • Basic methods: Kohn-Sham density functional methods using the  Gaussian and Plane Wave (GPW) and the Gaussian augmented Plane Wave (GAPW) methods
  • Ab initio molecular dynamics and enhanced sampling methods
  • Advanced electronic structure methods and electronic properties

Venue

Oude Infirmerie (2nd floor) @ Het Pand, Onderbergen 1, 9000 Gent

see also https://www.ugent.be/het-pand/en/contact

A sandwich lunch will be provided, along with water & coffee/tea, for all registered attendees (free of charge).

Organization and trainers

Course organized by HPC-UGent

Lecturers:

  • Juerg Hutter is Professor of Physical Chemistry at University of Zurich.
    He is the main responsible and coordinator of development of the CP2K code.
    His group is interested in advanced electronic structure methods and high-performance computing algorithms.
  • Marcella Iannuzzi is a senior Scientific researcher at the Department of Chemistry at the University of Zurich.
    She is a long-standing developer and user of CP2K.
    Her contributions to CP2K include the enhanced sampling methods, the GAPW method and linear response modules.
    Marcella is working on 2D materials, nanostructures at surfaces, and homogeneous/heterogeneous catalysis.
  • Matt Watkins is a Reader in the School of Mathematics and Physics at University of Lincoln, UK.
    He is a CP2K developer since more than 10 years and contributed to several electronic structure methods implementations.
    Matt's research focus is on developing tools and protocols to model interfaces of electrolytes and solids, applied to areas like microelectronics and electrochemistry.
  • Tiziano Mueller is a PhD student in the Hutter group at University of Zurich.
    He is working on the CP2K infrastructure for developers and users.
    Tiziano has a degree in computational science and is interested in automatic testing procedures.

Registration

Follow this link to register for the next session: https://webappsx.ugent.be/eventManager/events/cptwok

Course prerequisites

Participants are strongly encouraged:

  • to bring their own laptop, which is able to connect to the WiFi (eduroam)
  • to have an active VSC account and a working public/private ssh key pair

Please follow these instructions to request a VSC account and correctly set up a connection with an ssh key pair

Course material

Doctoral Schools Training Program

This course can be followed as part of the Ghent University Doctoral Schools Training Program - specialist courses.

The course will be automatically added to the curriculum of the participating PhD students.

All participants can receive a certificate of attendance upon request via .