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about [2015/09/03 09:15]
rivanvx Add MP2 and RPA
about [2019/03/05 14:47] (current)
alazzaro
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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|density functional theory (DFT)]] using mixed [[quickstep#​gpw|Gaussian and plane waves approach (GPW)]] or Gaussian ​and augmented plane waves (GAPW)density functional tight binding (DFTB)second order Møller–Plesset perturbation theory (MP2)random phase approximation (RPA), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical ​pair and many-body potentials. CP2K can do simulations of molecular dynamics, ​Quantum ​Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy,​ energy minimization,​ and transition state optimization using nudged elastic band (NEBor dimer method.+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 DFTBLDA, 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 multithreadingMessage Passsing Interface (MPI), and Compute Unified Device Architecture (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 ​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}}]]
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 ===== Features and applications ===== ===== Features and applications =====
  
-CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations. Some of the key parts of CP2K are [[Quickstep]] ​(density functional calculations,​ including Kim-Gordon method), FIST (classical molecular mechanics), QM/MM (quantum mechanics and classical mechanics). For more information,​ see [[dev:​codestructure|code structure]].+CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations. Some of the key parts of CP2K are [[Quickstep]],​ FIST, and QM/MM. For more information,​ see [[dev:​codestructure|code structure]].
  
 <​note>​ <​note>​
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 ===== Getting involved ===== ===== Getting involved =====
  
-The active development takes place in the [[http://sourceforge.net/p/cp2k/​code/​log/ ​SVN trunk]] ([[https://sourceforge.net/project/memberlist.php?​group_id=614853| 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.
  
about.1441271712.txt.gz · Last modified: 2015/09/03 09:15 by rivanvx