cp2k 2023.1-2 source package in Ubuntu
Changelog
cp2k (2023.1-2) unstable; urgency=medium * Upload to unstable. -- Michael Banck <email address hidden> Tue, 10 Jan 2023 19:33:46 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Mantic | release | universe | science | |
Lunar | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
cp2k_2023.1-2.dsc | 2.2 KiB | d7a1daa1642182e97f0cb3e5250568b00f820fb5832f823d92dc36e85f582cfb |
cp2k_2023.1.orig.tar.bz2 | 63.1 MiB | dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce |
cp2k_2023.1-2.debian.tar.xz | 15.8 KiB | d4021e9b1890c88d5bc5fd98017342043f2a6ab2115bd679dce17845efd4fd3d |
Available diffs
- diff from 2022.2-1 to 2023.1-2 (1.8 MiB)
No changes file available.
Binary packages built by this source
- cp2k: 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-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:
.
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), Pseudo-
potential 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 (SGCP))
.
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).
- cp2k-data: Ab Initio Molecular Dynamics (data files)
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.
.
This package contains basis sets, pseudopotentials and force-field parameters.
- cp2k-dbgsym: debug symbols for cp2k