Spin polarization in SCC-DFTB
| Autor: | Melix, Patrick, Oliveira, Augusto Faria, Rüger, Robert, Heine, Thomas |
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| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | Theor Chem Acc (2016) 135: 232 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1007/s00214-016-1991-9 |
| Popis: | 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. Comment: The final publication is available at Springer via http://dx.doi.org/10.1007/s00214-016-1991-9 |
| Databáze: | arXiv |
| Externí odkaz: |
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