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about [2018/10/26 07:53]
krack
about [2019/03/05 14:47]
alazzaro
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 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}}]]
about.txt ยท Last modified: 2019/03/05 14:47 by alazzaro