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about [2017/05/15 13:45] – Add top-level banner for CP2K user tutorial 2017. agloessabout [2017/07/18 12:04] oschuett
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 ====== About CP2K ====== ====== About CP2K ======
  
 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 try, and to make modifications as needed.+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.
  
 [[download |{{ ::download-big.png?direct | Download CP2K}}]] [[download |{{ ::download-big.png?direct | Download CP2K}}]]
about.txt · Last modified: 2020/11/16 15:36 by vrybkin