27 citations · 52 across the 10 of their papers we have counts for
4 papers · 1 filter
Regularised Atomic Body-Ordered Permutation-Invariant Polynomials for the Construction of Interatomic Potentials
Cas van der Oord, Geneviève Dusson, Gabor Csanyi +1
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polyn…
Modeling and Computation of Kubo Conductivity for 2D Incommensurate Bilayers
Simon Etter, Daniel Massatt, Mitchell Luskin +1
This paper presents a unified approach to the modeling and computation of the Kubo conductivity of incommensurate bilayer heterostructures at finite temperature. Firstly, we derive…
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…
Analysis of cell size effects in atomistic crack propagation
Maciej Buze, Thomas Hudson, Christoph Ortner
We consider crack propagation in a crystalline material in terms of bifurcation analysis. We provide evidence that the stress intensity factor is a natural bifurcation parameter, a…