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math-ph2020
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…
math-ph2019
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…
math-ph2017
Incommensurate Heterostructures in Momentum Space
Daniel Massatt, Stephen Carr, Mitchell Luskin +1
To make the investigation of electronic structure of incommensurate heterostructures computationally tractable, effective alternatives to Bloch theory must be developed. In Massatt…