Skip to Content

Atomistic Simulations


Welcome to the Atomistic Simulations research strand of the School.

Atomistic simulations bridge the fundamental laws of Physics that govern matter at the atomic scale with macroscopic, measurable properties of quantum materials with the opportunity of exploring their application.

We use theoretical and computational approaches to describe matter and fundamental interactions at a variety of levels, from the cheap and fast, accessing large time- and length scales, to the highly accurate but computationally challenging. Our portfolio of techniques includes many-body theory, time-dependent-density-functional theory, time-dependent tight binding, molecular dynamics, metadynamics, and supervised machine learning.

Examples of research problems we tackle are transport and current-driven dynamics in nanostructures, nucleation, spectroscopic and response properties of molecules and crystals. The versatility of our approaches facilitates applications and collaborative projects within several branches of Physics, Chemistry and Engineering.

As an important part of our research, we contribute to advance the worldwide community of atomistic simulators through the development of computational approaches and open-source, free-available codes.