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math.NA2015★ 4 cited
QM/MM methods for crystalline defects. Part 2: Consistent energy and force-mixing
Huajie Chen, Christoph Ortner
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe t…
math.NA2015★ 3 cited
QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model
Huajie Chen, Christoph Ortner
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 ener…