Events
Tight-binding model for sp- and sd-valent dimers
Date: 12.10.2015Place: 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)
