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601610 of 41886 results
5650.
'cowbuilder' command is a wrapper for pbuilder which allows using pbuilder-like interface over cowdancer environment.
Description
(no translation yet)
Located in Package: cowbuilder
5651.
pbuilder is a tool for building and testing Debian package inside a clean chroot, and cowbuilder allows chroot to be recreated using hard-linked copies with copy-on-write, which makes creation and destruction of chroots fast.
Description
(no translation yet)
Located in Package: cowbuilder
5652.
Copy-on-write directory tree utility.
Summary
(no translation yet)
Located in Package: cowdancer
5653.
Tries to make copy-on-write semantics upon hard-link copied directory trees generated with 'cp -la'
Description
(no translation yet)
Located in Package: cowdancer
5654.
'cow-shell' command invokes a shell session. Within that session, under the directory cow-shell was invoked, cowdancer will create a new file when existing i-nodes are opened for write. Useful for quick scratch workspace and experimentation.
Description
(no translation yet)
Located in Package: cowdancer
5658.
Ab Initio Molecular Dynamics
Summary
(no translation yet)
Located in Package: cp2k
5659.
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:
Description
(no translation yet)
Located in Package: cp2k
5660.
Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
Description
(no translation yet)
Located in Package: cp2k
5661.
* Density-Functional Theory (DFT) energies and forces with various Exchange-
Correlation (XC) functionals
* Hartree-Fock (HF) energies and forces
* Moeller-Plesset 2nd order perturbation theory (MP2) energies
* 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
* Double-hybrid XC functionals including B2PLYP and B2GPPLYP
* 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)
Description
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(no translation yet)
Located in Package: cp2k
5662.
Ab-initio Molecular Dynamics:
Description
(no translation yet)
Located in Package: cp2k
601610 of 41886 results

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