[DFTB-Plus-User] DFTB+ 21.2 released

[Hafid KHALFOUN]

Thanks !!

Le mer. 15 déc. 2021 à 09:39, Bálint Aradi <aradi at uni-bremen.de> a écrit :

> Dear DFTB+ community,
>
> We are pleased to announce Release 21.2 of DFTB+. Thanks to the work of
> many contributors, this version again contains several significant
> improvements. These include
>
> * the xTB hamiltonians (via the tblite library), enabling calculations
>    with basically all atoms from the periodic table (please note, that
>    the xTB parameterisation was fitted on molecules only, so use it with
>    care for periodic systems),
>
> * long range corrected TD-DFTB in the Cassida formalism using the new
>    Stratmann solver for excited state,
>
> * ChIMES force field corrections (via the chimes_calculator library),
>    enabling many-body effects in the repulsive potentials,
>
> * user defined external atom site potentials,
>
> * density-density response and frontier orbital derivatives with respect
>    to perturbations at atomic sites, calculated in the linear response
>    approximation,
>
> * new geometry optimisation drivers, speeding up geometry optimisations
>    significantly in many cases, including for coupled lattice and
>    coordinate optimisation,
>
> * optional environment variable DFTBPLUS_PARAM_DIR containing the path
>    to search when looking for various parameterisation files.
>
> For further details of the release and to download, please visit:
>
> http://www.dftbplus.org/download/dftb-stable/
>
> Binary packages are also available through the conda-forge channel of
> the Anaconda package management framework or directly from the web site.
>
> The conda-forge packages now also include the ELSI high performance
> parallel solvers for MPI enabled binaries. Note: due to ongoing
> packaging of some dependencies, the ChIMES and xTB functionality in the
> conda-packaged DFTB+ will be available only in a few weeks time. You
> will need to download the binary from the website or compile the code
> from source to use those functionalities till then.
>
> We would like to thank you for all your feedback and contributions which
> shaped the second release of 2021. We hope you will find DFTB+ 21.2
> useful for your scientific work and are looking forward to further
> comments, suggestions and contributions in 2022.
>
>
> The DFTB+ developers
>
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>
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