CP2K Open Source Molecular Dynamics

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quickstep [2013/06/17 13:13] – [Accuracy] 129.132.169.21quickstep [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ===== Goals ===== ===== Goals =====
  
-{{::lumo.jpg?nolink |}}+{{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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 Shown on the left is a representation of the lowest unoccupied molecular orbital Shown on the left is a representation of the lowest unoccupied molecular orbital
-(LUMO) of a sample 256 water molecules (see also our [picture gallery](#pictures)).+(LUMO) of a sample 256 water molecules (see also our [[#picture gallery]]).
  
-Quickstep is [[wiki:download | a part of CP2K]].+Quickstep is [[download | a part of CP2K]].
  
  
 ===== Methods ===== ===== Methods =====
 The following is an incomplete list of the methods that provide the core of the The following is an incomplete list of the methods that provide the core of the
-Quickstep (QS) code. More complete information can be found in the [references](#ref).+Quickstep (QS) code. More complete information can be found in the [[#references]].
  
  
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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?nolink |}}+{{ 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?nolink |}}+{{ c540_small.png }}
  
  
-===== References with more detailed information =====+===== 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, [[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://www.fz-juelich.de/nic-series/volume25 | 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, [[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)]].
  
  
  
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