Professor of Molecular Modelling
Academic Division: Mechanics, Materials and Design
Research group: Applied Mechanics
Telephone: +44 1223 7 66966
Gábor Csányi is an expert in atomistic simulation, particularly in multi scale modelling that couples quantum mechanics to larger length scales. He is currently engaged in applying machine learning techniques to materials modelling problems e.g. deriving force fields (interatomic potentials) from ab initio data. He is also interested in statistical problems in molecular dynamics, e.g. in enhanced sampling algorithms that can be used to automate the calculation of phase diagrams from atomistic models.
Watch a video of a research seminar in Edinburgh at ICMS given in the spring of 2019 on machine learning, materials science, and the GAP models.
Complex, resilient and intelligent systems
Some of the modelling work may have applications in robust optimisation, and also in understanding materials failure.