cp2k 2.2.426-7 (armhf binary) in ubuntu raring
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-
* 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
conditions
.
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
calculations
* 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).
Details
- Package version:
- 2.2.426-7
- Status:
- Obsolete
- Component:
- universe
- Priority:
- Optional
Downloadable files
- cp2k_2.2.426-7_armhf.deb (10.1 MiB)