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Spin polarization in SCC-DFTB

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.

preprint2016arXivOpen access
Patrick MelixAugusto Faria OliveiraRobert RügerThomas Heine
physics.chem-ph
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Open access4 authors1 topic
Imported metadata coverageMissing code, dataset, citation and institution fields are tracked without dominating the paper.Details
Citations: 0Reviews: 0Saves: 0Code: not linkedDataset: not linkedInstitutions: 0

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Patrick MelixAugusto Faria OliveiraRobert RügerThomas Heine

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