CP2K
https://en.wikipedia.org/wiki/CP2K
https://www.cp2k.org
Forums: https://groups.google.com/forum/#!forum/cp2k
| Developer(s) | CP2K developers group |
|---|---|
| Initial release | 2000 |
| Stable release |
4.1 / 5 October 2016[1]
|
| Written in | Fortran[2] |
| Operating system | Linux |
| Type | Molecular dynamics (simulation) |
| License | GNU General Public License |
| Website | cp2k |
CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) using LDA, GGA, MP2, or RPA level of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) Hamiltonians, Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP).
CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generator and output processing.[3]
Contents
See also
Key Papers
- Lippert, Gerald; Hutter, Jurg; Parrinello, Michele (1997). "A hybrid Gaussian and plane wave density functional scheme". Molecular Physics. 92 (3): 477–487. doi:10.1080/002689797170220.
- Lippert, Gerald; Hutter, Jürg; Parrinello, Michele (1999). "The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations". Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103 (2): 124–140. doi:10.1007/s002140050523.
- Laino, Teodoro; Mohamed, Fawzi; Laio, Alessandro; Parrinello, Michele (2005). "An Efficient Real Space Multigrid QM/MM Electrostatic Coupling". Journal of Chemical Theory and Computation. 1 (6): 1176–1184. doi:10.1021/ct050123f.
- Laino, Teodoro; Mohamed, Fawzi; Laio, Alessandro; Parrinello, Michele (2006). "An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations". Journal of Chemical Theory and Computation. 2 (5): 1370–1378. doi:10.1021/ct6001169.
External links
- Official CP2K Website
- Users' Forum
- 1st CP2K Tutorial: Enabling the power of imagination in MD Simulations
- 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations
- Ascalaph, a 3rd party graphical shell for CP2K and other quantum chemistry software
References
- "CP2K tools". Retrieved 2015-03-19.
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Features
CP2K is a program to perform simulations of solid state, liquid,
molecular and biological systems. It is especially aimed at massively
parallel and linear scaling electronic structure methods and
state-of-the-art ab-initio molecular dynamics (AIMD) simulations.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian calculations as well. Features include the following.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian calculations as well. Features include the following.
Ab-initio electronic structure theory methods using the QUICKSTEP module
- Density-Functional Theory (DFT) energies and forces
- Hartree-Fock (HF) energies and forces
- Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces
- Random Phase Approximation (RPA) energies
- Gas phase or Periodic boundary conditions (PBC)
- Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudopotential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave approach (GPW/GAPW)
- Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core corrected (NLCC) pseudopotentials, or all-electron calculations
- Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE
- Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS
- Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including B3LYP, PBE0 and MCY3
- Double-hybrid XC functionals including B2PLYP and B2GPPLYP
- Additional XC functionals via LibXC
- Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
- Non-local van der Waals corrections for XC functionals including B88-vdW, PBE-vdW and B97X-D
- DFT+U (Hubbard) correction
- Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges (DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and for MP2/RPA via Resolution-of-identity (RI)
- Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS) matrix computation
- Orbital Transformation (OT) or Direct Inversion of the iterative subspace (DIIS) self-consistent field (SCF) minimizer
- Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW)
- Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear scaling of molecular systems
- Excited states via time-dependent density-functional perturbation theory (TDDFPT)
Ab-initio Molecular Dynamics
- Born-Oppenheimer Molecular Dynamics (BOMD)
- Ehrenfest Molecular Dynamics (EMD)
- PS extrapolation of initial wavefunction
- Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
- Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics (Second-Generation Car-Parrinello Molecular Dynamics)
Mixed quantum-classical (QM/MM) simulations
- Real-space multigrid approach for the evaluation of the Coulomb interactions between the QM and the MM part
- Linear-scaling electrostatic coupling treating of periodic boundary conditions
- Adaptive QM/MM
Further features include
- Single-point energies, geometry optimizations and frequency calculations
- Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB) for minimum energy path (MEP) calculations
- Global optimization of geometries
- Solvation via the Self-Consistent Continuum Solvation (SCCS) model
- Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL and PM6 parametrizations, density-functional tight-binding (DFTB) and self-consistent-polarization tight-binding (SCP-TB), with or without periodic boundary conditions
- Classical Molecular Dynamics (MD) simulations in microcanonical ensemble (NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling through velocity rescaling (CSVR) thermostats
- Metadynamics including well-tempered Metadynamics for Free Energy calculations
- Classical Force-Field (MM) simulations
- Monte-Carlo (MC) KS-DFT simulations
- Static (e.g. spectra) and dynamical (e.g. diffusion) properties
- ATOM code for pseudopotential generation
- Integrated molecular basis set optimization
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Installing:
https://www.cp2k.org/howto:compile
How to compile the CP2K code
This document is maintained in the svn-repository as cp2k/INSTALL .
A nicely rendered version of it can be found at https://cp2k.org/howto:compile .
1. Acquire the code:
see https://www.cp2k.org/download
For users, the preferred method is to download a release. For developers, the preferred method is to download it from the SVN.
For users, the preferred method is to download a release. For developers, the preferred method is to download it from the SVN.
2. Install Prerequisites
Sub-points here discuss prerequisites needed to build CP2K.
Some of these can be conveniently installed by a script see: cp2k/tools/toolchain
Copies of the recommended versions of 3rd party software can be
downloaded from https://www.cp2k.org/static/downloads/ .
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