CP2K Open Source Molecular Dynamics

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 ====== More Documentation ====== ====== More Documentation ======
 ===== Talks ===== ===== Talks =====
-  * [[https://tube.switch.ch/videos/33180eba | Nanostructures at interfaces: How to understand the wavy flatland with computers]], Marcella Iannuzzi, UZH 2018+  * {{docs:cp2k_tools_2022.pdf | Developing, Maintaining, Integrating CP2K}}, Marcella Iannuzzi, CECAM 2022. 
 +  * [[https://www.youtube.com/watch?v=btFxZKL3i3s | 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   * [[ 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=5wppMHxF_Js | 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.   * [[ 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   * [[ 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
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 ===== Workshops ===== ===== Workshops =====
-  * [[https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial/ | CP2k User Tutorial "Computational Spectroscopy" (Paderborn, Aug 2018)]]+  * [[https://www.cecam.org/workshop-details/hybrid-quantum-mechanics-molecular-mechanics-qmmm-approaches-to-biochemistry-and-beyond-1030| Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry (and beyond) (2022)]] 
 +  * [[https://pc2.uni-paderborn.de/about/announcements/news-events/article/cp2k-user-tutorial-on-computational-spectroscopy | CP2k User Tutorial "Computational Spectroscopy" (Paderborn, Aug 2018)]]
   * [[events:2018_summer_school:index | CP2K Summer School (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:2018_user_meeting:index|5th Annual CP2K UK Users Meeting (12th Jan 2018)]]
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   * [[https://events.prace-ri.eu/event/497/overview|PRACE Spring School incl. CP2K tutorial (16-20 May 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)]]   * [[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]]+  * [[https://events.prace-ri.eu/event/462/ | Joint MCC-UKCP-EPCC workshop on ab-initio periodic codes]]
   * [[events:2015_cecam_tutorial:index | 4th CP2K Tutorial (2015) ]]   * [[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) ]]   * [[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://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]])   * [[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) ]]   * [[events:2014_user_meeting:index| 1st Annual CP2K UK Users Meeting (2014) ]]
-  * [[http://www.cecam.org/workshop902| 3rd CP2K Tutorial (2013) ]] +  * [[https://www.cecam.org/workshop-details/3rd-cp2k-tutorial-606| 3rd CP2K Tutorial (2013) ]] 
-  * [[http://www.cecam.org/workshop529| 2nd CP2K Tutorial: enabling the power of imagination in MD simulations (2011)]] +  * [[https://www.cecam.org/workshop-details/2nd-cp2k-tutorial-enabling-the-power-of-imagination-in-md-simulations-799| 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)]] +  * [[https://www.cecam.org/workshop-details/1st-cp2k-tutorial-enabling-the-power-of-imagination-in-md-simulations-915|1st CP2K Tutorial: enabling the power of imagination in MD simulations (2009)]] 
-  * [[http://www.cecam.org/workshop273|1st CP2K Tutorial: enabling the power of imagination in MD simulations (2009)]] +  * [[https://www.cecam.org/workshop-details/standardisation-and-databasing-of-ab-initio-and-classical-simulations-921|Standardisation and databasing of ab-initio and classical simulations (2008)]]
-  * [[http://www.cecam.org/workshop222|Standardisation and databasing of ab-initio and classical simulations (2008)]]+
  
 ===== Technical Reports ===== ===== 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 +  * [[http://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+  * [[http://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/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/wp155.pdf| Enabling CP2K Application for Exascale Computing with Accelerators using OpenACCand OpenCL]], M. Uchrońskia, A. Kwiecieńa, M. Gębarowskia, PRACE White Paper, 2013
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 ===== Theses ===== ===== 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   * [[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   * [[http://urn.fi/URN:ISBN:978-952-60-8283-7 | Hydrogen Evolution Reaction on Carbon Nanotubes: Insights from Electronic Structure Theory]], Nico Holmberg, 2018
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   * [[doi>10.3929/ethz-a-010811338 | Large-Scale Nanoelectronic Device Simulation from First Principles]], Mohammad Hossein Bani-Hashemian, 2016   * [[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>10.3929/ethz-a-010819495 | Enabling Large Scale DFT Simulation with GPU Acceleration and Machine Learning]], Ole Schütt, 2016
-  * [[http://opac.nebis.ch/ediss/20162726.pdf | Efficient methods to reduce the complexity of the charge density within density functional theory for large systems]], Dorothea Golze, 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 
-  * [[http://opac.nebis.ch/ediss/20152333.pdf | Efficient non-local dynamical electron correlation for condensed matter simulations]], Mauro Del Ben, 2015 +  * [[doi>10.5167/uzh-106741 | Efficient non-local dynamical electron correlation for condensed matter simulations]], Mauro Del Ben, 2015 
-  * {{docs:master_thesis_Patrick_Seewald.pdf | Enabling DFT Simulations of Large Metallic Systems by Integrating the PEXSI Method into CP2K}}, Patrick Seewald, 2015 +  * [[doi>10.3929/ethz-a-010738698 | Enabling DFT Simulations of Large Metallic Systems by Integrating the PEXSI Method into CP2K]], Patrick Seewald, 2015 
-  * [[http://opac.nebis.ch/ediss/20142051.pdf | High performance Tree Monte Carlo applied to solid and liquid water]], Mandes Schönherr, 2014+  * [[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   * {{docs:cs_diploma_thesis_schuett.pdf | Parallel Global Geometry Optimization of Molecular Clusters}}, Ole Schütt, 2014
-  * [[http://opac.nebis.ch/ediss/20100877_003069135.pdf | An atomistic picture of the active interface in dye sensitized solar cells]], Florian Schiffmann, 2010 +  * [[doi>10.5167/uzh-36766 | An atomistic picture of the active interface in dye sensitized solar cells]], Florian Schiffmann, 2010 
-  * [[http://opac.nebis.ch/ediss/20110992_003395260.pdf | High performance Hartree-Fock exchange for large and condensed phase systems]], Manuel Guidon, 2010 +  * [[doi>10.5167/uzh-44716 | High performance Hartree-Fock exchange for large and condensed phase systems]], Manuel Guidon, 2010 
-  * [[http://opac.nebis.ch/ediss/20060028.pdf | Excitation energy calculations with TD-DFT]], Thomas Chassaing, 2005+  * [[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   * [[doi>10.3929/ethz-a-004246326 | Extending length and time scales of ab initio molecular dynamics simulations]], Joost VandeVondele, 2001
-  * Upcoming: Patrick Seewald+  * {{docs:doktorarbeit_gerald_lippert.pdf | Die GAPW-Dichtefunktional-Methode für Ab-Initio-Molekulardynamik-Simulationen}}, Gerald Lippert, 1998
  
 ===== Books ===== ===== Books =====
-  * [[http://www.wiley.com/WileyCDA/WileyTitle/productCd-0471967556.html|Molecular Electronic-structure Theory]], Helgaker, Jorgensen, and Olsen, John Wiley & Sons, 2014.+  * [[https://onlinelibrary.wiley.com/doi/book/10.1002/9781119019572|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.   * [[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. +  * [[https://link.springer.com/article/10.1007/s00214-002-0380-8|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. +  * [[https://www.cambridge.org/core/books/ab-initio-molecular-dynamics/BB49DE216EB17550E1FA02131C662DEB|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.+  * [[https://www.cambridge.org/core/books/electronic-structure/DDFE838DED61D7A402FDF20D735BC63A|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.   * [[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.+  * [[https://doi.org/10.1093/bib/2.2.199|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.   * [[http://ukcatalogue.oup.com/product/9780195092769.do|Density-Functional Theory of Atoms and Molecules]], Parr and Yang, Oxford University Press, 1994.
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