CP2K Open Source Molecular Dynamics

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quickstep [2014/03/28 10:14] – fixed broken link oschuettquickstep [2014/11/15 16:43] – oschuett
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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 =====
  
-  * 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, [[http://dx.doi.org/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, [[http://webarchiv.fz-juelich.de/nic-series/volume25/volume25.html| Forschungszentrum Jülich, NIC Series, Vol. 25, 29 (2004)]].
      
-  * An efficient orbital transformation method for electronic structure calculations, J. VandeVondele and J. Hutter, [[http://dx.doi.org/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)]].
      
-  * All-electron ab-initio molecular dynamics, M. Krack and M. Parrinello, [[http://dx.doi.org/10.1039/b001167n| Phys. Chem. Chem. Phys. 2, 2105 (2000)]].+  * All-electron ab-initio molecular dynamics, M. Krack and M. Parrinello, [[doi>10.1039/b001167n| Phys. Chem. Chem. Phys. 2, 2105 (2000)]].
      
-  * The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, G. Lippert, J. Hutter, and M. Parrinello, [[http://dx.doi.org/10.1007/s002140050523| Theor. Chem. Acc. 103, 124 (1999)]].+  * The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, G. Lippert, J. Hutter, and M. Parrinello, [[doi>10.1007/s002140050523| Theor. Chem. Acc. 103, 124 (1999)]].
  
-  * A hybrid Gaussian and plane wave density functional scheme, G. Lippert, J. Hutter, and M. Parrinello [[http://dx.doi.org/10.1080/002689797170220|Mol. Phys. 92, 477 (1997)]].+  * A hybrid Gaussian and plane wave density functional scheme, G. Lippert, J. Hutter, and M. Parrinello [[doi>10.1080/002689797170220|Mol. Phys. 92, 477 (1997)]].
  
  
  
quickstep.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1