CP2K Open Source Molecular Dynamics

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quickstep [2014/04/05 09:40] – [References] oschuettquickstep [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ===== Goals ===== ===== Goals =====
  
-{{lumo.jpg }}+{{lumo.png }}
  
 Provide a freely available computer code to perform accurate and efficient DFT Provide a freely available computer code to perform accurate and efficient DFT
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 ==== Stable Molecular Dynamics ==== ==== Stable Molecular Dynamics ====
  
-{{ const_of_motion.jpg }}+{{ const_of_motion.png }}
  
 Stable Born-Oppenheimer molecular dynamics can be performed efficiently, and a good conservation of the constant of motion is obtained. This is shown on the left for a 10ps NVE simulation of a sample of 64 water molecules at room temperature. The upper line is the ionic kinetic energy and the lower line is the constant of motion (total energy). Stable Born-Oppenheimer molecular dynamics can be performed efficiently, and a good conservation of the constant of motion is obtained. This is shown on the left for a 10ps NVE simulation of a sample of 64 water molecules at room temperature. The upper line is the ionic kinetic energy and the lower line is the constant of motion (total energy).
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 == A DNA crystal (2 x 16 base pairs). == == A DNA crystal (2 x 16 base pairs). ==
-{{ dna_small.jpg }}+{{ dna_small.png }}
  
  
 == A C540 bucky ball and one of its electronic states. == == A C540 bucky ball and one of its electronic states. ==
-{{ c540_small.jpg }}+{{ c540_small.png }}
  
  
 ===== References ===== ===== References =====
 +  * CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, T. D. Kühne et al. [[https://doi.org/10.1063/5.0007045 | J. Chem. Phys. 152, 194103 (2020)]]
  
   * Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing and J. Hutter, [[doi>10.1016/j.cpc.2004.12.014| Comp. Phys. Comm. 167, 103 (2005)]].   * Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing and J. Hutter, [[doi>10.1016/j.cpc.2004.12.014| Comp. Phys. Comm. 167, 103 (2005)]].
  
-  * Quickstep: Make the atoms dance, M. Krack and M. Parrinello, [[http://webarchiv.fz-juelich.de/nic-series/volume25/volume25.html| Forschungszentrum Jülich, NIC Series, Vol. 25, 29 (2004)]].+  * Quickstep: Make the atoms dance, M. Krack and M. Parrinello, [[https://juser.fz-juelich.de/record/41817/files/NIC210438.pdf| Forschungszentrum Jülich, NIC Series, Vol. 25, 29 (2004)]].
      
   * An efficient orbital transformation method for electronic structure calculations, J. VandeVondele and J. Hutter, [[doi>10.1063/1.1543154| J. Chem. Phys. 118, 4365 (2003)]].   * An efficient orbital transformation method for electronic structure calculations, J. VandeVondele and J. Hutter, [[doi>10.1063/1.1543154| J. Chem. Phys. 118, 4365 (2003)]].
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