Theory & Simulation

Computer modeling and HPC that provide fundamental atomic-scale insights at the frontiers of nano science, condensed-matter physics, and biochemistry.

Theory and simulation plays a major and ever increasing role in materials science, physics and chemistry, and our work underpins various research activities performed at IOM. Theory and simulation is not only essential for interpreting experimental results, but due to the predictive power of the advanced methods used at IOM, our techniques are used to predict materials properties, to establish structure/property relations, to provide insights into physical/chemical processes.

 Our research is dedicated to the development and application of computational modelling to outstanding problems in materials science, physics, chemistry and biology, mainly using an atomic-scale description of the systems of interest. IOM develops and employs a large range of methodologies, including molecular dynamics with empirical potentials, first-principles electronic-structure theory, excited-state theories, model Hamiltonians, statistical mechanical models, enhanced-sampling, algorithms for machine-learning.