CP2K Open Source Molecular Dynamics

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docs [2018/11/09 11:07] – oschuettdocs [2019/04/08 09:45] – fix links oschuett
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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 =====
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 ===== Theses ===== ===== Theses =====
 +  * [[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
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   * [[http://opac.nebis.ch/ediss/20060028.pdf | Excitation energy calculations with TD-DFT]], Thomas Chassaing, 2005   * [[http://opac.nebis.ch/ediss/20060028.pdf | 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: Samuel Andermatt, Patrick Seewald, Nico Holmberg+  * Upcoming: Patrick Seewald
  
 ===== 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.
docs.txt · Last modified: 2024/02/19 15:39 by oschuett