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— | features [2015/09/04 07:40] – Add Features page based on description written by Michael Barack for Debian pacakge https://tracker.debian.org/pkg/cp2k rivanvx | ||
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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, | ||
+ | |||
+ | ===== 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, | ||
+ | * 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, | ||
+ | * 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). |
features.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1