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Exploring the Applicability of Density Functional Tight Binding to Transition Metal Ions. Parameterization for Nickel with the Spin-polarized DFTB3 model

In this work, we explore the applicability and limitations of the current Third Order Density Functional Tight Binding (DFTB3) formalism for treating transition metal ions using nickel as an example. To be consistent with recent parameterization of DFTB3 for copper, the parametrization for nickel is...

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Bibliografiske detaljer
Udgivet i:J Comput Chem
Main Authors: Vujović, Milena, Huynh, Mioy, Steiner, Sebastian, Garcia-Fernandez, Pablo, Elstner, Marcus, Cui, Qiang, Gruden, Maja
Format: Artigo
Sprog:Inglês
Udgivet: 2018
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6294695/
https://ncbi.nlm.nih.gov/pubmed/30299559
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25614
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