[DFTB-Plus-User] DFTB+ 21.2 released

[Bálint Aradi]

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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