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DFTB+ 21.2 released (No replies)

aradi
4 years ago
aradi 4 years ago

Dear Psi-k 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, enabling calculations with basically all atoms from the periodic table,

* long range corrected TD-DFTB in the Cassida formalism,

* ChIMES force field corrections, 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.

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 DFTB+ developers




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Ab initio (from electronic structure) calculation of complex processes in materials