Spin polarization in SCC-DFTB

Research output: Contribution to journal › Research article › Contributed › peer-review

Contributors

  • Patrick Melix - , Leipzig University (Author)
  • Augusto Faria Oliveira - , Leipzig University, Jacobs University Bremen (Author)
  • Robert Rüger - , Leipzig University, Software for Chemistry & Materials, Vrije Universiteit Amsterdam (VU) (Author)
  • Thomas Heine - , Leipzig University, Jacobs University Bremen (Author)

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.

Details

Original languageEnglish
Article number232
JournalTheoretical Chemistry accounts
Volume135
Issue number9
Publication statusPublished - 1 Sept 2016
Peer-reviewedYes
Externally publishedYes

Keywords

ASJC Scopus subject areas

Keywords

  • ADF, DFT, DFTB, Implementation, SCM, Spin, Spin polarization

Library keywords