QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model

Abstract

The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site whose influence on their environment decays exponentially. This result lays the foundation for a rigorous analysis of QM/MM coupling schemes.

35 pages, 3 figures

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• Nearsightedness of Electronic Matter
• A new approach to the modelling of local defects in crystals: the reduced Hartree-Fock case
• Non-perturbative embedding of local defects in crystalline materials
• Analysis of Boundary Conditions for Crystal Defect Atomistic Simulations
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Cited by in corpus (3)

• Moment Tensor Potentials: a class of systematically improvable interatomic potentials
• Locality of the Thomas-Fermi-von Weizsäcker Equations
• QM/MM methods for crystalline defects. Part 2: Consistent energy and force-mixing