Spin polarization in SCC-DFTB

Melix P, Oliveira AF, Rueger R, Heine T (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Theoretical Chemistry Accounts Springer Verlag (Germany)

Book Volume: 135

Article Number: 232

Journal Issue: 9

DOI: 10.1007/s00214-016-1991-9

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

Involved external institutions

Universität Leipzig DE Germany (DE)

How to cite

APA:

Melix, P., Oliveira, A.F., Rueger, R., & Heine, T. (2016). Spin polarization in SCC-DFTB. Theoretical Chemistry Accounts, 135(9). https://doi.org/10.1007/s00214-016-1991-9

MLA:

Melix, Patrick, et al. "Spin polarization in SCC-DFTB." Theoretical Chemistry Accounts 135.9 (2016).

BibTeX: Download