Spin polarization in SCC-DFTB
Patrick Melix, Augusto Faria Oliveira, Robert R\"uger, Thomas Heine
TL;DR
This paper assesses the accuracy of spin-polarized SCC-DFTB (DFTB2) method implemented in ADF, validating its performance on a large set of spin-polarized molecules through structural and energetic comparisons.
Contribution
It introduces and evaluates the spin-polarized SCC-DFTB implementation within the ADF suite, providing validation against a comprehensive test set.
Findings
Good agreement with reference data for structural parameters
Accurate energy predictions for spin-polarized systems
Validated method for use in spin-related computational studies
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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