* Developing, Maintaining, Integrating CP2K, Marcella Iannuzzi, 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

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

• CP2k User Tutorial "Computational Spectroscopy" (Paderborn, Aug 2018)
• CP2K Summer School (2018)
• 5th Annual CP2K UK Users Meeting (12th Jan 2018)
• CP2K User Tutorial on "Advanced ab-initio MD methods" (12-14 July 2017)
• 4th Annual CP2K UK Users Meeting (9th Jan 2017)
• CP2K Summer School (2016)
• PRACE Spring School incl. CP2K tutorial (16-20 May 2016)
• 3rd Annual CP2K UK Users Meeting (22nd Feb 2016)
• Joint MCC-UKCP-EPCC workshop on ab-initio periodic codes
• 4th CP2K Tutorial (2015)
• CP2K workshop at Pitt March 10th
• Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond (2015)
• 2nd Annual CP2K UK Users Meeting (2015)
• NSCCS / ARCHER CP2K UK Workshop 2014
• ThUL School in Actinide Chemistry, June 2-6, 2014, KIT, Karlsruhe, Germany (includes a lecture and short hands-on for CP2K)
• Parallel Materials Modelling Packages (23-25 April 2014) (includes CP2K) (Course Materials)
• 1st Annual CP2K UK Users Meeting (2014)
• 3rd CP2K Tutorial (2013)
• 2nd CP2K Tutorial: enabling the power of imagination in MD simulations (2011)
• Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry (and beyond) (2011)
• 1st CP2K Tutorial: enabling the power of imagination in MD simulations (2009)
• Standardisation and databasing of ab-initio and classical simulations (2008)

• 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

• 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

• 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.