====== More Documentation ====== ===== Talks ===== * {{docs:cp2k_tools_2022.pdf | Developing, Maintaining, Integrating CP2K}}, Marcella Iannuzzi, CECAM 2022. * [[https://tube.switch.ch/videos/33180eba | Nanostructures at interfaces: How to understand the wavy flatland with computers]], Marcella Iannuzzi, UZH 2018 * [[ https://www.youtube.com/watch?v=BJE4bioTJFM | CP2K: Recent performance improvements and new TD-DFT functionality]], Iain Bethune and Matthew Watkins, ARCHER courses 2016 * [[ http://on-demand.gputechconf.com/gtc/2015/video/S5217.html | Accelerated Sparse Matrix Multiplication for Quantum Chemistry with CP2K on Hybrid Supercomputers]], Ole Schütt, GTC 2015 * [[ https://www.youtube.com/watch?v=teHVWKwBOTU | Petascale resources and CP2K ]], Joost VandeVondele, CSCS 2014. * [[ http://www.video.ethz.ch/speakers/lecture/9849eb65-1587-494b-a6dc-24855cb56722.html | Introductory Lecture: Converting petaflops in nanometers and sunlight into electricity]], Joost VandeVondele, ETH 2012 ===== Posters ===== * {{docs:cp2k_poster_tong.pdf | Introduction to CP2K}}, L. Tong et al., 2015. ===== Workshops ===== * [[https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial/ | CP2k User Tutorial "Computational Spectroscopy" (Paderborn, Aug 2018)]] * [[events:2018_summer_school:index | CP2K Summer School (2018) ]] * [[events:2018_user_meeting:index|5th Annual CP2K UK Users Meeting (12th Jan 2018)]] * [[events:2017_user_tutorial:about|CP2K User Tutorial on "Advanced ab-initio MD methods" (12-14 July 2017)]] * [[events:2017_user_meeting:index|4th Annual CP2K UK Users Meeting (9th Jan 2017)]] * [[events:2016_summer_school:index | CP2K Summer School (2016) ]] * [[https://events.prace-ri.eu/event/497/overview|PRACE Spring School incl. CP2K tutorial (16-20 May 2016)]] * [[events:2016_user_meeting:index|3rd Annual CP2K UK Users Meeting (22nd Feb 2016)]] * [[https://eventbooking.stfc.ac.uk/news-events/joint-mcc-ukcp-epcc-workshop | Joint MCC-UKCP-EPCC workshop on ab-initio periodic codes]] * [[events:2015_cecam_tutorial:index | 4th CP2K Tutorial (2015) ]] * [[http://www.chem.pitt.edu/events/dr-joost-vandevondele-5th-henry-frank-lecture | CP2K workshop at Pitt March 10th]] * [[http://www.cecam.org/workshop1191| Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond (2015)]] * [[events:2015_user_meeting:index| 2nd Annual CP2K UK Users Meeting (2015) ]] * [[http://archer.ac.uk/training/course-material/2014/08/CP2K/ | NSCCS / ARCHER CP2K UK Workshop 2014 ]] * [[http://radon.chem.helsinki.fi/thul-school | ThUL School in Actinide Chemistry, June 2-6, 2014, KIT, Karlsruhe, Germany ]] (includes a lecture and short hands-on for CP2K) * [[http://events.prace-ri.eu/conferenceDisplay.py?ovw=True&confId=280 | Parallel Materials Modelling Packages (23-25 April 2014) ]] (includes CP2K) ([[http://www.archer.ac.uk/training/course-material/2014/04/PMMP_UCL/|Course Materials]]) * [[events:2014_user_meeting:index| 1st Annual CP2K UK Users Meeting (2014) ]] * [[http://www.cecam.org/workshop902| 3rd CP2K Tutorial (2013) ]] * [[http://www.cecam.org/workshop529| 2nd CP2K Tutorial: enabling the power of imagination in MD simulations (2011)]] * [[http://www.cecam.org/workshop515| Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry (and beyond) (2011)]] * [[http://www.cecam.org/workshop273|1st CP2K Tutorial: enabling the power of imagination in MD simulations (2009)]] * [[http://www.cecam.org/workshop222|Standardisation and databasing of ab-initio and classical simulations (2008)]] ===== Technical Reports ===== * [[https://www.archer.ac.uk/community/eCSE/eCSE08-09/ecse0809_Technical_Report.pdf| Electron Transport based on Non-Equilibrium-Green’s-Functions Method]], Sergey K. Chulkov, et al., March 2018 * [[https://www.archer.ac.uk/community/eCSE/eCSE03-11/eCSE0311.pdf| Local Excitement in CP2K]], Sergey K. Chulkov, Matthew B. Watkins, and Iain Bethune, March 2017 * [[https://prace-ri.eu/wp-content/uploads/wp140.pdf| Optimising CP2K for the Intel Xeon Phi]], F. Reid, I. Bethune, PRACE White Paper, 2013 * [[https://prace-ri.eu/wp-content/uploads/wp155.pdf| Enabling CP2K Application for Exascale Computing with Accelerators using OpenACCand OpenCL]], M. Uchrońskia, A. Kwiecieńa, M. Gębarowskia, PRACE White Paper, 2013 * [[https://prace-ri.eu/wp-content/uploads/wp152.pdf| Evaluating CP2K on Exascale Hardware: Intel Xeon Phi]], F. Reid, I. Bethune, PRACE White Paper, 2013 * [[https://prace-ri.eu/wp-content/uploads/wp51_high_performance_mp2_for_condensed_phase_simulations.pdf| High Performance MP2 for Condensed Phase Simulations]] R. Reyesa, I. Bethune, PRACE White Paper, 2013 * [[https://prace-ri.eu/wp-content/uploads/CP2K_-_Scalable_Atomistic_Simulation_for_the_PRACE_Community-2.pdf| CP2K - Scalable Atomistic Simulations for the PRACE Community]], I. Bethune, A. Carter, K. Stratford, P. Korosoglou, PRACE White Paper, 2012 * [[http://www.hector.ac.uk/cse/distributedcse/reports/cp2k03/cp2k03.pdf|CP2K - Sparse Linear Algebra on 1000s of Cores]], I. Bethune, HECToR dCSE Report, Jan 2012 * [[https://prace-ri.eu/wp-content/uploads/Million_Atom_KS-DFT_with_CP2K.pdf| Million Atom KS-DFT with CP2K]], I. Bethune, A. Carter, X. Guo, P. Korosoglou, PRACE White Paper, 2011 * [[http://www.hector.ac.uk/cse/distributedcse/reports/cp2k02/cp2k02_final_report.pdf| Improving the scalability of CP2K on multi-core systems]], I. Bethune, HECToR dCSE Report, Sep 2010 * [[http://www.hector.ac.uk/cse/distributedcse/reports/cp2k/cp2k_final_report.pdf| Improving the performance of CP2K on HECToR]], I. Bethune, HECToR dCSE Report, Jul 2009 ===== Theses ===== * {{docs:phd_thesis_frederick_stein.pdf | Efficient Implementation of Double-Hybrid Functionals for Condensed Phase Systems}}, Frederick Stein, 2022 * {{docs:phd_thesis_patrick_seewald.pdf | Low-Scaling Electronic Structure Methods Based on Sparse Tensor Contraction}}, Patrick Seewald, 2021 * [[doi>10.3929/ethz-b-000315318 | Combining Ehrenfest Molecular Dynamics with Linear Scaling and Subsystem DFT]], Samuel T. Andermatt, 2018 * [[http://urn.fi/URN:ISBN:978-952-60-8283-7 | Hydrogen Evolution Reaction on Carbon Nanotubes: Insights from Electronic Structure Theory]], Nico Holmberg, 2018 * {{docs:phd_thesis_jan_wilhelm.pdf | Low-Scaling Many-Body Perturbation Theory for Nanoscopic Systems}}, Jan Wilhelm, 2017 * [[doi>10.3929/ethz-b-000226622 | Ab-initio Quantum Transport Simulations for Nanoelectronic Devices]], Sascha Brück, 2017 * [[doi>10.3929/ethz-a-010811338 | Large-Scale Nanoelectronic Device Simulation from First Principles]], Mohammad Hossein Bani-Hashemian, 2016 * [[doi>10.3929/ethz-a-010819495 | Enabling Large Scale DFT Simulation with GPU Acceleration and Machine Learning]], Ole Schütt, 2016 * [[doi>10.5167/uzh-116638| Efficient methods to reduce the complexity of the charge density within density functional theory for large systems]], Dorothea Golze, 2016 * [[doi>10.5167/uzh-106741 | Efficient non-local dynamical electron correlation for condensed matter simulations]], Mauro Del Ben, 2015 * [[doi>10.3929/ethz-a-010738698 | Enabling DFT Simulations of Large Metallic Systems by Integrating the PEXSI Method into CP2K]], Patrick Seewald, 2015 * [[doi>10.5167/uzh-87218| High performance Tree Monte Carlo applied to solid and liquid water]], Mandes Schönherr, 2014 * {{docs:cs_diploma_thesis_schuett.pdf | Parallel Global Geometry Optimization of Molecular Clusters}}, Ole Schütt, 2014 * [[doi>10.5167/uzh-36766 | An atomistic picture of the active interface in dye sensitized solar cells]], Florian Schiffmann, 2010 * [[doi>10.5167/uzh-44716 | High performance Hartree-Fock exchange for large and condensed phase systems]], Manuel Guidon, 2010 * [[doi>10.5167/uzh-163289 | Excitation energy calculations with TD-DFT]], Thomas Chassaing, 2005 * [[doi>10.3929/ethz-a-004246326 | Extending length and time scales of ab initio molecular dynamics simulations]], Joost VandeVondele, 2001 * {{docs:doktorarbeit_gerald_lippert.pdf | Die GAPW-Dichtefunktional-Methode für Ab-Initio-Molekulardynamik-Simulationen}}, Gerald Lippert, 1998 ===== Books ===== * [[http://www.wiley.com/WileyCDA/WileyTitle/productCd-0471967556.html|Molecular Electronic-structure Theory]], Helgaker, Jorgensen, and Olsen, John Wiley & Sons, 2014. * [[https://www.wiley.com/en-us/Introduction+to+Computational+Chemistry%2C+3rd+Edition-p-9781118825990|Introduction to Computational Chemistry]], Jensen, John Wiley & Sons, 2013. * [[http://www.wiley.com/WileyCDA/WileyTitle/productCd-0470091827.html|Essentials of Computational Chemistry: Theories and Models]], Cramer, John Wiley & Sons, 2013. * [[http://www.cambridge.org/academic/subjects/physics/computational-science-and-modelling/ab-initio-molecular-dynamics-basic-theory-and-advanced-methods|Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods]], Marx and Hutter, Cambridge University Press, 2009. * [[http://electronicstructure.org/|Electronic Structure: Basic Theory and Practical Methods]], Martin, Cambridge University Press, 2004. * [[http://www.elsevier.com/books/understanding-molecular-simulation/frenkel/978-0-12-267351-1| Understanding Molecular Simulation: from Algorithms to Applications]], Frenkel and Smit, Academic Press, 2001. * [[https://www.pearson.com/us/higher-education/program/Leach-Molecular-Modelling-Principles-and-Applications-2nd-Edition/PGM251961.html|Molecular Modelling: Principles and Applications]], Leach, Pearson Education, 2001. * [[http://ukcatalogue.oup.com/product/9780195092769.do|Density-Functional Theory of Atoms and Molecules]], Parr and Yang, Oxford University Press, 1994.