research
∙
08/31/2023
A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elements
The efficient and accurate simulation of material systems with defects u...
share
research
∙
11/25/2022
Efficient a Posteriori Error Control of a Consistent Atomistic/Continuum Coupling Method for Two Dimensional Crystalline Defects
Adaptive atomistic/continuum (a/c) coupling method is an important metho...
research
∙
10/11/2022
Higher Order Far-Field Boundary Conditions for Crystalline Defects
Lattice defects in crystalline materials create long-range elastic field...
research
∙
10/10/2022
A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely use...
research
∙
09/12/2022
A framework for a generalisation analysis of machine-learned interatomic potentials
Machine-learned interatomic potentials (MLIPs) and force fields (i.e. in...
research
∙
06/28/2021
QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned Interatomic Potentials
We develop and analyze a framework for consistent QM/MM (quantum/classic...
research
∙
07/10/2020