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features [2015/09/04 07:40] (current)
rivanvx Add Features page based on description written by Michael Barack for Debian pacakge
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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.
 +===== 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
 +CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD). ​
features.txt ยท Last modified: 2015/09/04 07:40 by rivanvx