Quick intro to CP2K

Matt Watkins

School of Mathematics and Physics, University of Lincoln, UK

CP2K developers

CP2K overview

  • Many force models:
    • Classical
    • DFT (GPW, GAPW + vDW)
    • LS-DFT
    • Hybrid Hartree-Fock
    • post-HF (MP2, RPA)
    • Combinations (QM/MM, mixed)
  • Simulation tools:
    • MD (various ensembles)
    • Monte Carlo, Global Optimisation
    • Minimisation (GEO/CELL_OPT)
    • Properties (Spectra, excitations ...)
  • Open Source and development
    • GPL, www.cp2k.org
    • 1m loc, ~2 commits per day
    • ~20 core developers

Swiss Army knife for molecular calculations.

CP2K history

  • 25 th June 2001 – CP2K repository online at berliOS.de
    • Merger of Quickstep (DFT) + FIST (MD) codes
    • Jürg Hutter, Matthias Krack, Chris Mundy
  • Oct 2011 – First ‘official’ release
    • CP2K 2.2
  • 15 years on...
    • 1m lines of code, ~18.5k commits
    • 25 developers + many contributors
    • 1000s of users
    • Fully open-source (GPL)
  • version 7.0 development version

Swiss Army knife for molecular calculations.

Features in detail

Core algorithms

  • GPW and GAPW
  • Orbital transform
  • fast hybrid functionals

    • More Features

    • QM/MM (Laino et al, JCTC, 2005, 2006)
      • Fully periodic, linear scaling electrostatic coupling
    • Gaussian and Augmented Plane Waves (Iannuzzi et al, CHIMIA, 2005)
      • Partitioning the electronic density -> all-electron calculations
      • Many spectroscopic properties
    • Hartree-Fock Exchange (Guidon et al, JCP, 2008)
      • Beyond local DFT (later MP2, RPA…)
      • Auxiliary Density Matrix Method (Guidon et al, JCTC, 2010)
    • Linear Scaling DFT (VandeVondele, Borstnik & Hutter, JCTC, 2012)
      • Fully linear scaling condensed-phase DFT, up to ~1m atoms

    Yet More Features

    • Many XC functionals
      • 100s via libxc, dispersion (pair-potential and non-local)
    • Excited States
    • Classical Potentials (FIST)
      • CHARMM/AMBER, pair-potentials, core-shell model, any analytic potential...
    • Semi-empirical and DFTB
      • MNDO, AM1, PM6, PNNL ...

    Yet More Features

    • Molecular Dynamics
      • Born-Oppenheimer MD in various ensembles
    • Metadynamics
      • Free energy calculations - inbuilt module or use PLUMED
    • Optimisation
      • Geometry/cell optimisation (local minimisation)
      • Global optimisation (Schütt Diploma thesis 2014)
      • Nudged elastic band, Dimer method
    • Properties calculation
      • Atomic charges (Mulliken ...)
      • Spectra (EPR, NMR, NQR, IR, XAS ...)
    • Mixed Hamiltonians

    New-developments

  • Resolution of the identity for everything
  • New ewald sum methods for exact exchange terms
  • More k-point functionality
  • Addition of plane-wave functionality via sirus on footing with Quickstep and FIST
  • TDDFT gradients
  • More pseudo potentials and PAW
  • NEGF and transport properties

    • Science

  • Science examples

    • Thanks to

    • EPSRC for funding three eCSE software development projects
    • Ben Slater, Alex Shluger, University College London
    • Lev Kantorovitch, King's College London
    • Iain Bethune, STFC, Daresbury
    • Materials Chemistry Consortium for computer time.
    • Juerg Hutter, Joost Vandevondele, all CP2K developers and (almost all) users

    Lincoln is here

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