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Table of Contents
More Documentation
Talks
- 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
- 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
- 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)
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
- Combining Ehrenfest Molecular Dynamics with Linear Scaling and Subsystem DFT, Samuel T. Andermatt, 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
- 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
- Upcoming: Patrick Seewald
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.
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