Ab Initio Molecular Dynamics


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:

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), Pseudo-
   potential 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

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 (SGCP))

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
 * 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
 * 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

CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).

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