QM/MM methods for crystalline defects. I: Locality of the tight binding model
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Publication:2806407
DOI10.1137/15M1022628zbMATH Open1381.81012arXiv1505.05541MaRDI QIDQ2806407FDOQ2806407
Authors: Huajie Chen, C. Ortner 
Publication date: 18 May 2016
Published in: Multiscale Modeling \& Simulation (Search for Journal in Brave)
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.
Full work available at URL: https://arxiv.org/abs/1505.05541
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Cited In (29)
- The effect of crystal symmetries on the locality of screw dislocation cores
- Adaptive QM/MM coupling for crystalline defects
- Tight-binding Hamiltonian from first-principles calculations
- Atomic cluster expansion: completeness, efficiency and stability
- A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
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- Blended ghost force correction method for 3D crystalline defects
- Modeling of electronic dynamics in twisted bilayer graphene
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