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[ Zdroj: cp2k  ]

Balík: cp2k (2.2.426-8)

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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-inito molecular dynamics (AIMD) simulations. Features include:

Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:

 * Density-Functional Theory (DFT) Calculations with various Exchange-
   Correlation (XC) functionals
 * Hartree-Fock (HF) Calculations
 * Gas phase or Periodic boundary conditions (PBC)
 * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
   potential plane-waves (PW), augmented plane waves (APW) and a mixed
   Gaussian and (augmented) plane wave approach (GPW / GAPW)
 * Pseudo-Potentials (PP) including the norm-conserving, seperable
   Goedecker-Teter-Hutter (GTH) PP
 * 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
 * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
 * Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
   (DDAPC) charges and for HFX via Auxiliary Density Matrix Methods (ADMM)
 * 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
 * Excited states via time-dependent DFT (TDDFT)

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-Parinello like Langevin Born-Oppenheimer 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

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
 * Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
   and PM6 parametrizations and density-functional tight-binding (DFTB), 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
 * HFX module for linear-scaling MD simulations using hybrid functionals
 * Static (e.g. spectra) and dynamical (e.g. diffusion) properties

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

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