Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model

Author:

Vujović Milena1,Huynh Mioy2,Steiner Sebastian3,Garcia‐Fernandez Pablo4,Elstner Marcus3,Cui Qiang2ORCID,Gruden Maja1ORCID

Affiliation:

1. Center for Computational Chemistry and Bioinformatics, Faculty of ChemistryUniversity of Belgrade Studentski trg 12‐16 11001, Belgrade Serbia

2. Departments of Chemistry, Physics, Biomedical EngineeringBoston University 590 Commonwealth Avenue, Boston Massachusetts

3. Institute of Physical Chemistry & Institute of Biological Interfaces (IBG‐2), Karlsruhe Institute of Technology Kaiserstr. 12, Karlsruhe, 76131 Germany

4. Departamento de Ciencias de la Tierra y Fısica de la Materia CondensadaUniversidad de Cantabria,Cantabria Campus Internacional Avenida de los Castros s/n 39005, Santander Spain

Funder

National Institute of General Medical Sciences

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

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