We evaluate the performance of spin-polarized DFTB within the SCC-DFTB (also known as DFTB2) model. The method has been implemented in the ADF modeling suite. We briefly review how spin polarization is incorporated into the DFTB2 method and validate the method in terms of structural parameters and energies using the GMTKN30 test set, from which we used 288 spin-polarized systems.
Bibliographical noteFunding Information:
We thank SCM for the ongoing and fruitful cooperation and the Center for Information Services and High Performance Computing (ZIH) at TU Dresden for allocation of computer time. We also thank the European Unions Seventh Framework Programme (FP7-PEOPLE-2012-ITN) under Project PROPAGATE (GA 316897) and the Deutsche Forschungsgemeinschaft (DFG) for their financial support.
© 2016, Springer-Verlag Berlin Heidelberg.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry