Prof. Christoph Ortner (Mathematics Institute, Univeristy of Warwick)

QM/MM Multi-scale Schemes with Rigorous Error Control for Atomic-Scale Material Modelling
When May 30, 2017
from 02:00 PM to 03:00 PM
Where LR8
Contact Name
Contact Phone 01865-283446
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A common atomic-scale materials modelling task is to characterise the lattice defects that control material response. Due to their multi-scale nature (complex defect cores coupled to long-range elastic far-fields) concurrent QM/MM hybrid methods are a popular tool for their computational investigation. The key challenge in the construction of QM/MM schemes is the interface condition coupling quantum chemistry to atomistic mechanics. A poor choice of interface condition can lead to uncontrollable simulation errors.

In this talk I will describe an emerging mathematical / numerical analysis approach to multi-scale modelling which leads to the construction of new QM/MM type schemes and for which rigorous error estimates and convergence rates with respect to computational cost can be established.

C.Ortner@warwick.ac.uk