Place: Development of Next Generation Accurate Approximate DFT/B Methods, Bremen, Germany
Alvin Noe Ladines
David Pettifor, Department of Materials, University of Oxford, Oxford, United Kingdom
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 
Chemically intuitive energy contributions in TB bond model  (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.
 G. Madsen, E. J. McEniry and R. Drautz, Physical Review B 83, 184119 (2011)
 R. Drautz, T. Hammerschmidt, M. Cak, D. G. Pettifor, Modelling and Simulation in Materials Science and Engineering, 23, 074004 (2015)