ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Tight-binding model for sp- and sd-valent dimers

Date: 12.10.2015
Place: Development of Next Generation Accurate Approximate DFT/B Methods, Bremen, Germany

Jan Jenke
Alvin Ladines
Thomas Hammerschmidt
David Pettifor, Department of Materials, University of Oxford, Oxford, United Kingdom
Ralf Drautz

Orthogonal and non-orthogonal tight-binding (TB) models for sp- and sd-valent dimers are derived by downfolding density functional theory (DFT) wave functions on optimized basis [1] Chemically intuitive energy contributions in TB bond model [2] (bond energy, promotion energy and repulsive energy) are calculated Matrix elements of orthogonal (O) and non-orthogonal (NO) Hamiltonian, overlap matrix and repulsive energy contributions fitted using a single functional form.

[1] G. Madsen, E. J. McEniry and R. Drautz, Physical Review B 83, 184119 (2011)
[2] R. Drautz, T. Hammerschmidt, M. Cak, D. G. Pettifor, Modelling and Simulation in Materials Science and Engineering, 23, 074004 (2015)

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