2 citations · 9 across the 6 of their papers we have counts for
6 papers
Surrogate models for vibrational entropy based on a spatial decomposition
Tina Torabi, Yangshuai Wang, Christoph Ortner
The temperature-dependent behavior of defect densities within a crystalline structure is intricately linked to the phenomenon of vibrational entropy. Traditional methods for evalua…
A Theoretical Case Study of the Generalisation of Machine-learned Potentials
Yangshuai Wang, Shashwat Patel, Christoph Ortner
Machine-learned interatomic potentials (MLIPs) are typically trained on datasets that encompass a restricted subset of possible input structures, which presents a potential challen…
Thermodynamic Limits of Electronic Systems
David Gontier, Jianfeng Lu, Christoph Ortner
We review thermodynamic limits and scaling limits of electronic structure models for condensed matter. We discuss several mathematical ways to implement these limits in three model…
On the Atomic Cluster Expansion: interatomic potentials and beyond
Christoph Ortner
The Atomic Cluster Expansion (ACE) [R. Drautz, Phys. Rev. B, 99:014104 (2019)] provides a systematically improvable, universal descriptor for the environment of an atom that is inv…
A General Framework for Equivariant Neural Networks on Reductive Lie Groups
Ilyes Batatia, Mario Geiger, Jose Munoz +3
Reductive Lie Groups, such as the orthogonal groups, the Lorentz group, or the unitary groups, play essential roles across scientific fields as diverse as high energy physics, quan…
A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion
Dexuan Zhou, Huajie Chen, Cheuk Hin Ho +1
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling…