34 citations · 119 across the 36 of their papers we have counts for
Showing 2015Show all
3 papers · 1 filter
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…
physics.chem-ph2015★ 2 cited
Pair densities in density functional theory
Huajie Chen, Gero Friesecke
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. H…