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arXiv · 1605.01360

Spin polarization in SCC-DFTB

Patrick Melix·Augusto Faria Oliveira·Robert Rüger·Thomas Heine
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Abstract

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 energy using the GMTKN30 test set, from which we used 288 spin-polarized systems.

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Patrick Melix, Augusto Faria Oliveira, Robert Rüger, Thomas Heine. 2016-09-03. Spin polarization in SCC-DFTB. https://doi.org/10.1007/s00214-016-1991-9

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