CP2K Open Source Molecular Dynamics

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docs [2018/01/15 16:49] – ibethunedocs [2019/04/07 23:27] – update link oschuett
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 ====== More Documentation ====== ====== More Documentation ======
 ===== Talks ===== ===== Talks =====
-  * [[ 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://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   * [[ 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.   * [[ 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
  
 ===== Posters ===== ===== Posters =====
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 ===== Workshops ===== ===== 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: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_tutorial:about|CP2K User Tutorial on "Advanced ab-initio MD methods" (12-14 July 2017)]]
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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
 +  * [[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: Sascha Brück, Samuel Andermatt, Jan Wilhelm, Patrick Seewald, Nico Holmberg+  * Upcoming: Samuel Andermatt, Patrick Seewald
  
 ===== Books ===== ===== Books =====
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   * [[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