CP2K is a quantum chemistry and solid-state physics package for simulating molecules, liquids, crystals, materials and biological systems. It provides a broad selection of computational methods within a common environment for studying atomic interactions and electronic properties.
The software is particularly well suited to large-scale simulations requiring a combination of accuracy and computational efficiency. Its Quickstep module implements density-functional theory using mixed Gaussian and plane-wave approaches, while other components provide molecular mechanics, semiempirical methods and advanced electron-correlation calculations.
CP2K can be used for static electronic-structure calculations or simulations that follow the behaviour of atoms over time. Researchers use it to investigate chemical reactions, interfaces, materials properties, molecular motion and thermodynamic processes.
The code is designed for high-performance computing, with parallel algorithms that can exploit multicore processors, distributed systems and supported accelerators.
This is free and open source software.
Key Features
- Supports density-functional theory using Gaussian and plane-wave basis representations.
- Provides Hartree-Fock, MP2, random phase approximation and GW methods.
- Supports tight-binding and semiempirical approaches including DFTB, xTB, AM1 and PM3.
- Performs Born-Oppenheimer and Ehrenfest molecular dynamics.
- Provides classical molecular dynamics using AMBER, CHARMM and other force fields.
- Supports mixed quantum mechanics and molecular mechanics simulations.
- Performs geometry optimisation, transition-state searches and vibrational analysis.
- Includes nudged elastic band and dimer methods for reaction pathways.
- Supports metadynamics and Monte Carlo simulations.
- Provides solvation models and enhanced sampling methods.
- Calculates electronic properties, spectra and excited-state information.
- Supports periodic boundary conditions and variable simulation cells.
- Offers MPI and multithreaded parallel execution with GPU acceleration for supported workloads.
- Cross-platform support – runs on Linux and macOS.
Website: www.cp2k.org
Support:
Developer: CP2K developers group
License: GNU General Public License v2.0
CP2K is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
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