More Documentation

Talks

Developing, Maintaining, Integrating CP2K, Marcella Iannuzzi, CECAM 2022.
Nanostructures at interfaces: How to understand the wavy flatland with computers, Marcella Iannuzzi, UZH 2018
CP2K: Recent performance improvements and new TD-DFT functionality, Iain Bethune and Matthew Watkins, ARCHER courses 2016
Accelerated Sparse Matrix Multiplication for Quantum Chemistry with CP2K on Hybrid Supercomputers, Ole Schütt, GTC 2015
Petascale resources and CP2K , Joost VandeVondele, CSCS 2014.
Introductory Lecture: Converting petaflops in nanometers and sunlight into electricity, Joost VandeVondele, ETH 2012

Posters

Introduction to CP2K, L. Tong et al., 2015.

Workshops

Technical Reports

Electron Transport based on Non-Equilibrium-Green’s-Functions Method, Sergey K. Chulkov, et al., March 2018
Local Excitement in CP2K, Sergey K. Chulkov, Matthew B. Watkins, and Iain Bethune, March 2017
Optimising CP2K for the Intel Xeon Phi, F. Reid, I. Bethune, PRACE White Paper, 2013
Enabling CP2K Application for Exascale Computing with Accelerators using OpenACCand OpenCL, M. Uchrońskia, A. Kwiecieńa, M. Gębarowskia, PRACE White Paper, 2013
Evaluating CP2K on Exascale Hardware: Intel Xeon Phi, F. Reid, I. Bethune, PRACE White Paper, 2013
High Performance MP2 for Condensed Phase Simulations R. Reyesa, I. Bethune, PRACE White Paper, 2013
CP2K - Scalable Atomistic Simulations for the PRACE Community, I. Bethune, A. Carter, K. Stratford, P. Korosoglou, PRACE White Paper, 2012
CP2K - Sparse Linear Algebra on 1000s of Cores, I. Bethune, HECToR dCSE Report, Jan 2012
Million Atom KS-DFT with CP2K, I. Bethune, A. Carter, X. Guo, P. Korosoglou, PRACE White Paper, 2011
Improving the scalability of CP2K on multi-core systems, I. Bethune, HECToR dCSE Report, Sep 2010
Improving the performance of CP2K on HECToR, I. Bethune, HECToR dCSE Report, Jul 2009

Theses

Efficient Implementation of Double-Hybrid Functionals for Condensed Phase Systems, Frederick Stein, 2022
Low-Scaling Electronic Structure Methods Based on Sparse Tensor Contraction, Patrick Seewald, 2021
Combining Ehrenfest Molecular Dynamics with Linear Scaling and Subsystem DFT, Samuel T. Andermatt, 2018
Hydrogen Evolution Reaction on Carbon Nanotubes: Insights from Electronic Structure Theory, Nico Holmberg, 2018
Low-Scaling Many-Body Perturbation Theory for Nanoscopic Systems, Jan Wilhelm, 2017
Ab-initio Quantum Transport Simulations for Nanoelectronic Devices, Sascha Brück, 2017
Large-Scale Nanoelectronic Device Simulation from First Principles, Mohammad Hossein Bani-Hashemian, 2016
Enabling Large Scale DFT Simulation with GPU Acceleration and Machine Learning, Ole Schütt, 2016
Efficient methods to reduce the complexity of the charge density within density functional theory for large systems, Dorothea Golze, 2016
Efficient non-local dynamical electron correlation for condensed matter simulations, Mauro Del Ben, 2015
Enabling DFT Simulations of Large Metallic Systems by Integrating the PEXSI Method into CP2K, Patrick Seewald, 2015
High performance Tree Monte Carlo applied to solid and liquid water, Mandes Schönherr, 2014
Parallel Global Geometry Optimization of Molecular Clusters, Ole Schütt, 2014
An atomistic picture of the active interface in dye sensitized solar cells, Florian Schiffmann, 2010
High performance Hartree-Fock exchange for large and condensed phase systems, Manuel Guidon, 2010
Excitation energy calculations with TD-DFT, Thomas Chassaing, 2005
Extending length and time scales of ab initio molecular dynamics simulations, Joost VandeVondele, 2001
Die GAPW-Dichtefunktional-Methode für Ab-Initio-Molekulardynamik-Simulationen, Gerald Lippert, 1998

Books

Molecular Electronic-structure Theory, Helgaker, Jorgensen, and Olsen, John Wiley & Sons, 2014.
Introduction to Computational Chemistry, Jensen, John Wiley & Sons, 2013.
Essentials of Computational Chemistry: Theories and Models, Cramer, John Wiley & Sons, 2013.
Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, Marx and Hutter, Cambridge University Press, 2009.
Electronic Structure: Basic Theory and Practical Methods, Martin, Cambridge University Press, 2004.
Understanding Molecular Simulation: from Algorithms to Applications, Frenkel and Smit, Academic Press, 2001.
Molecular Modelling: Principles and Applications, Leach, Pearson Education, 2001.
Density-Functional Theory of Atoms and Molecules, Parr and Yang, Oxford University Press, 1994.