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docs [2018/11/09 11:07] oschuettdocs [2024/02/19 15:39] (current) oschuett
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 ====== More Documentation ====== ====== More Documentation ======
 ===== Talks ===== ===== 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://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   * [[ https://www.youtube.com/watch?v=BJE4bioTJFM | CP2K: Recent performance improvements and new TD-DFT functionality]], Iain Bethune and Matthew Watkins, ARCHER courses 2016
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   * [[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.chem.pitt.edu/events/dr-joost-vandevondele-5th-henry-frank-lecture | CP2K workshop at Pitt March 10th]]
-  * [[http://www.cecam.org/workshop-1191.html| Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond (2015)]]+  * [[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 ]]
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   * [[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/workshop-902.html| 3rd CP2K Tutorial (2013) ]] +  * [[http://www.cecam.org/workshop902| 3rd CP2K Tutorial (2013) ]] 
-  * [[http://www.cecam.org/workshop-529.html| 2nd CP2K Tutorial: enabling the power of imagination in MD simulations (2011)]] +  * [[http://www.cecam.org/workshop529| 2nd CP2K Tutorial: enabling the power of imagination in MD simulations (2011)]] 
-  * [[http://www.cecam.org/workshop-515.html| Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry (and beyond) (2011)]] +  * [[http://www.cecam.org/workshop515| Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry (and beyond) (2011)]] 
-  * [[http://www.cecam.org/workshop-273.html|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)]] 
-  * [[http://www.cecam.org/workshop-222.html|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 =====
-  * [[http://www.prace-ri.eu/IMG/pdf/wp140.pdf| Optimising CP2K for the Intel Xeon Phi]], F. Reid, I. Bethune, PRACE White Paper, 2013 +  * [[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.prace-ri.eu/IMG/pdf/wp152.pdf| Evaluating CP2K on Exascale Hardware: Intel Xeon Phi]], F. Reid, I. Bethune, PRACE White Paper, 2013 +  * [[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.prace-ri.eu/IMG/pdf/CP2K_-_Scalable_Atomistic_Simulation_for_the_PRACE_Community.pdf| CP2K - Scalable Atomistic Simulations for the PRACE Community]], I. Bethune, A. Carter, K. Stratford, P. Korosoglou, PRACE White Paper, 2012+  * [[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   * [[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
-  * [[http://www.prace-ri.eu/IMG/pdf/cp2k.pdf| Million Atom KS-DFT with CP2K]], I. Bethune, A. Carter, X. Guo, P. Korosoglou, PRACE White Paper, 2011+  * [[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/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   * [[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 ===== ===== 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   * {{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-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-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
-  * UpcomingSamuel AndermattPatrick SeewaldNico Holmberg+  * {{docs:doktorarbeit_gerald_lippert.pdf | Die GAPW-Dichtefunktional-Methode für Ab-Initio-Molekulardynamik-Simulationen}}Gerald Lippert1998
  
 ===== Books ===== ===== Books =====
   * [[http://www.wiley.com/WileyCDA/WileyTitle/productCd-0471967556.html|Molecular Electronic-structure Theory]], Helgaker, Jorgensen, and Olsen, John Wiley & Sons, 2014.   * [[http://www.wiley.com/WileyCDA/WileyTitle/productCd-0471967556.html|Molecular Electronic-structure Theory]], Helgaker, Jorgensen, and Olsen, John Wiley & Sons, 2014.
-  * [[http://www.wiley.com/WileyCDA/WileyTitle/productCd-0470011874.html|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.   * [[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://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://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.   * [[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.booksites.net/leach/|Molecular Modelling: Principles and Applications]], Leach, Pearson Education, 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.   * [[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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