27 citations · 52 across the 10 of their papers we have counts for
7 papers · 1 filter
A framework for a generalisation analysis of machine-learned interatomic potentials
Christoph Ortner, Yangshuai Wang
Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very sm…
Optimal Evaluation of Symmetry-Adapted -Correlations Via Recursive Contraction of Sparse Symmetric Tensors
Illia Kaliuzhnyi, Christoph Ortner
We present a comprehensive analysis of an algorithm for evaluating high-dimensional polynomials that are invariant under permutations and rotations. The key bottleneck is the contr…
Crouzeix-Raviart finite element method for non-autonomous variational problems with Lavrentiev gap
Anna Kh. Balci, Christoph Ortner, Johannes Storn
We investigate the convergence of the Crouzeix-Raviart finite element method for variational problems with non-autonomous integrands that exhibit non-standard growth conditions. Wh…
QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned Interatomic Potentials
Huajie Chen, Christoph Ortner, Yangshuai Wang
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional of…
A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
Yangshuai Wang, Huajie Chen, Mingjie Liao +3
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models…
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…