User Tools

Site Tools


about

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
about [2018/10/26 07:53]
krack
about [2020/06/26 18:20] (current)
tkuehne [How to cite CP2K]
Line 3: Line 3:
 CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as [[http://​en.wikipedia.org/​wiki/​Density_functional_theory|DFT]] using the mixed [[quickstep#​gpw|Gaussian and plane waves approaches]] GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics,​ Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy,​ energy minimization,​ and transition state optimization using NEB or dimer method. ([[features|Detailed overview of features.]]) CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as [[http://​en.wikipedia.org/​wiki/​Density_functional_theory|DFT]] using the mixed [[quickstep#​gpw|Gaussian and plane waves approaches]] GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics,​ Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy,​ energy minimization,​ and transition state optimization using NEB or dimer method. ([[features|Detailed overview of features.]])
  
-CP2K is written in Fortran ​2003 and can be run efficiently in parallel using a combination of multi-threading,​ MPI, and CUDA. It is [[download|freely available]] under the GPL license. It is therefore easy to give the code a [[howto|try]],​ and to make modifications as needed.+CP2K is written in Fortran ​2008 and can be run efficiently in parallel using a combination of multi-threading,​ MPI, and CUDA. It is [[download|freely available]] under the GPL license. It is therefore easy to give the code a [[howto|try]],​ and to make modifications as needed.
  
 [[download |{{ ::​download-big.png?​direct | Download CP2K}}]] [[download |{{ ::​download-big.png?​direct | Download CP2K}}]]
Line 21: Line 21:
 The active development takes place under [[https://​github.com/​cp2k|GitHub]] ([[https://​github.com/​cp2k/​cp2k/​graphs/​contributors|list of developers]]). CP2K is inviting the community to join the development;​ see [[dev:​starting|starting development]] for details. The active development takes place under [[https://​github.com/​cp2k|GitHub]] ([[https://​github.com/​cp2k/​cp2k/​graphs/​contributors|list of developers]]). CP2K is inviting the community to join the development;​ see [[dev:​starting|starting development]] for details.
  
 +===== How to cite CP2K =====
 +
 +<note tip>
 +When performing simulations with CP2K, the developer team kindly asks you to acknowledge their work by citing the articles in the "​REFERENCES"​ section in the output.
 +This section lists the scientific articles that describe the specific modules and methods used in the calculation..
 +</​note>​
 +
 +In cases where a detailed list of references is not appropriate,​ we recommend citing the latest relevant CP2K review. As of May 2020, this is [[doi>​10.1063/​5.0007045]].
about.1540540403.txt.gz ยท Last modified: 2018/10/26 07:53 by krack