CP2K Open Source Molecular Dynamics

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quickstep [2013/06/17 13:12] – [Stable Molecular Dynamics] 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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 ==== Accuracy ==== ==== Accuracy ====
  
-{{:distances.png?nolink|}}+{{ distances.png }} 
 Maintaining good accuracy throughout is an important target, and a sequence of Maintaining good accuracy throughout is an important target, and a sequence of
 systematically improving basis sets for use with the systematically improving basis sets for use with the
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 ==== Efficiency ==== ==== Efficiency ====
-{{:jump-ot-mdstep.png?nolink |}}+{{ jump-ot-mdstep.png }}
 Good efficiency can be obtained both in serial and in parallel on a wide range of architectures, including common desktop PCs. Shown on the left is are benchmark calculations on a Power4+ parallel supercomputer, where the time per MD step is shown for samples of liquid water (PBC) with a TZV2P basis set (a maximum of approx. 40000 basis functions) using high quality convergence settings. The dashed lines indicate ideal scaling. Good efficiency can be obtained both in serial and in parallel on a wide range of architectures, including common desktop PCs. Shown on the left is are benchmark calculations on a Power4+ parallel supercomputer, where the time per MD step is shown for samples of liquid water (PBC) with a TZV2P basis set (a maximum of approx. 40000 basis functions) using high quality convergence settings. The dashed lines indicate ideal scaling.
  
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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)]].
  
  
  
quickstep.1371474753.txt.gz · Last modified: 2020/08/21 10:15 (external edit)