8 citations · 16 across the 4 of their papers we have counts for
4 papers · 1 filter
Rigorous body-order approximations of an electronic structure potential energy landscape
Jack Thomas, Huajie Chen, Christoph Ortner
We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expans…
Locality of Interatomic Interactions in Self-Consistent Tight Binding Models
Jack Thomas
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only d…
Point Defects in Tight Binding Models for Insulators
Christoph Ortner, Jack Thomas
We consider atomistic geometry relaxation in the context of linear tight binding models for point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and…
Locality of Interatomic Forces in Tight Binding Models for Insulators
Christoph Ortner, Jack Thomas, Huajie Chen
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the…