3 papers
math.NA2020
Incomplete selected inversion for linear-scaling electronic structure calculations
Simon Etter
Pole Expansion and Selected Inversion (PEXSI) is an efficient scheme for evaluating selected entries of functions of large sparse matrices as required e.g. in electronic structure…
math.NA2019
Atomic Cluster Expansion: Completeness, Efficiency and Stability
Genevieve Dusson, Markus Bachmayr, Gabor Csanyi +4
The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation inv…
math.NA2019
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…