cp2k description etc. for Debian/Ubuntu package

Michael Banck mba... at gmx.net
Wed May 2 01:43:28 CEST 2012


I finally took the time to figure out a bit what cp2k is capable of
doing and rewrote its description for the Debian/Ubuntu package.

This is what I came up with, I would appreciate corrections/additions:

 CP2K is a program to perform simulations of solid state, liquid, molecular and
 biological systems. It is especially aimed at state-of-the-art ab-inito
 molecular dynamics (AIMD) simulations. Features include:
 Ab-initio Electronic Structure Theory Methods:
  * Density-Functional Theory (DFT) Calculations with various Exchange-
    Correlation (XC) functionals
  * 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, separable
    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 and PBE0
  * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
  * 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 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
  * 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).

The short (one-line) description currently reads "ab-initio molecular dynamics",
which I am not very happy with, does anybody have a better suggestion?

While I am at it, I would like to draw your attention to the following:

1. We added cp2k to
http://blends.alioth.debian.org/debichem/tasks/molecular-dynamics and
http://blends.alioth.debian.org/debichem/tasks/periodic-abinitio (still the old
description).  Do you think it should be added to
http://blends.alioth.debian.org/debichem/tasks/molecular-abinitio as well?

2. Is the requested citation on the pages correct?  As I understand, there is no
canonical journal article reference for cp2k (yet?)

Finally, Debian is currently transitioning to a new upstream meta-data format,
which could potentially provide the following (currently unavailable)
information, should you be so inclined at one point:

1. URL with a list of (journal article) references.  Even if I manage to add
the most important publications (I guess the Quickstep CPC paper and maybe the 2007
PRL paper) on the above web pages, we can only squeeze in a couple.  Having a
page at cp2k.org with the original publications would be generally useful I

2. URL to a registration page.  This could be voluntarily for users to register
and might give you some feedback.

Other things (like e.g. an URL to donation page) are possible as well, but
probably less relevant for cp2k.

Best regards,


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