Some Problems of the Density-functional Tight-binding Method for Chemical Applications and Possible Solutions

Density-functional tight-binding (DFTB) [1] is an approximation to density functional theory (DFT) and as such inherits a number of its strengths and almost all of its weaknesses.  In this presentation, starting with recent DFTB successes [2], I will illustrate the adverse effects of self-interaction error, the DFTB two-center repulsive potential, and the minimum basis set treatment on graphene fluorination [3], oxide ion migration in metal oxides [4], and on stabilities of molecules composed of electronegative elements, respectively.  Possible solutions to all three problems will be discussed.


[1] a) Seifert, G. et al., WIREs Comput. Mol. Sci. 2012, 2, 456-465; b) Gauss, M. et al., WIREs Comput. Mol. Sci. 2014, 4, 49-64.

[2] a) Gruden, M. et al., J. Comput. Chem. 2017, DOI: 10.1002/jcc.24866, b) Lee, K. H. et al., unpublished

[3] Hutama, A. S. et al., J. Phys. Chem. C 2017, 121, 14888-14898.

[4] Hutama, A. S. et al., AMTC Letters 2016, 5, 78-79.



Stephan Irle is a member of the senior research staff at the Division of Computational Sciences and Engineering of the Oak Ridge National Laboratory. He has performed research in computational chemistry and materials sciences in Germany, Austria, the United States, and Japan. He has been a founding principal investigator at the Institute of Transformative Bio-Molecules (WPI-ITbM) at Nagoya University and member of the Japanese “post-K supercomputer” support project. His specialty is quantum chemical molecular dynamics (QM/MD) based on approximate density functional theory. Target areas are soft matter simulations, excited states of large molecules, and catalysis. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies for computational approaches toward complex systems accompany this research. Stephan is an IACS Affiliate.


Stephan Irle


Wednesday, September 20, 2017


1-2 pm


Laufer Center Auditorium 101