cp2k ☆
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Description:
Quantum chemistry and solid state physics software package
Type: Formula  |  Latest Version: 2025.1@0  |  Tracked Since: Dec 17, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: chemistry scientific-computing simulation dft materials-science
Install: brew install cp2k
About:
CP2K is a versatile quantum chemistry and solid-state physics software package designed for atomistic simulations. It excels at performing molecular dynamics, density functional theory (DFT), and mixed methods calculations efficiently on high-performance computing systems. Its primary value is enabling large-scale simulations of complex systems in materials science and chemistry.
Key Features:
  • Supports various DFT methods including hybrid and double-hybrid functionals
  • Efficiently runs on single processors, multi-core, and massively parallel systems
  • Implements mixed Gaussian and plane-wave (GPW) method for scalability
  • Includes advanced features like QM/MM and path integral molecular dynamics
Use Cases:
  • Simulating chemical reactions and catalytic processes
  • Predicting material properties for battery and semiconductor research
  • Investigating biomolecular systems and drug interactions
Alternatives:
  • Quantum ESPRESSO – Focuses on plane-wave DFT, whereas CP2K's GPW approach is often more efficient for systems with localized electrons.
  • VASP – Commercial alternative with extensive material science features; CP2K is a powerful open-source competitor with unique methods.
License: GPL-2.0-or-later
Dependencies: fftw, gcc, libxc, open-mpi, openblas, scalapack
Bottles available for: arm64_tahoe, arm64_sequoia, arm64_sonoma, arm64_ventura, sonoma, ventura, arm64_linux, x86_64_linux
Version History
Detected Version Rev Change Commit
Oct 24, 2025 4:49pm 0 VERSION_BUMP fbad254d
Dec 27, 2024 2:29am 1 VERSION_BUMP 6c12447a
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