Automatized parametrization of SCC-DFTB repulsive potentials: Application to hydrocarbons

Michael Gaus, Chien Pin Chou, Henryk Witek*, Marcus Elstner

*Corresponding author for this work

Research output: Contribution to journalArticle

51 Scopus citations

Abstract

In this work, we derive and test a new automatized strategy to construct repulsive potentials for the selfconsistent charge density functional tight-binding (SCC-DFTB) method. This approach allows one to explore the parameter space in a systematic fashion in order to find optimal solutions. We find that due to the limited flexibility of the SCC-DFTB electronic part, not all properties can be optimized simultaneously. For example, the optimization of heats of formation is in conflict with the optimization of vibrational frequencies. Therefore, a special parametrization for vibrational frequencies is derived. It is shown that the performance of SCCDFTB can be significantly improved using a more elaborate fitting strategy. A new fit for C and H is presented, which results in an average error of 2.6 kcal/mol for heats of formations for a large set of hydrocarbons, indicating that the performance of SCC-DFTB can be systematically improved also for other elements.

Original languageEnglish
Pages (from-to)11866-11881
Number of pages16
JournalJournal of Physical Chemistry A
Volume113
Issue number43
DOIs
StatePublished - 29 Oct 2009

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