Package: cp2k (9.1-2)
Section: universe/science
Homepage: http://www.cp2k.org
Depends: cp2k-data (= 9.1-2), libblas3 | libblas.so.3, libc6 (>= 2.34), libelpa17 (>= 2021.11.001), libfftw3-double3 (>= 3.3.5), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), libgomp1 (>= 6), libint2-2, liblapack3 | liblapack.so.3, libopenmpi3 (>= 4.1.2), libscalapack-openmpi2.1 (>= 2.1.0), libsymspg1 (>= 1.16.2-2build2), libxc9 (>= 5.1.6)
Description:  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    (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 (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    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 . CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).