Abstract: Electronic and optical properties of systems, such as linear responses, yield powerful fingerprints for characterizing materials. Recent progress in atomically thin materials, such as monolayer MoS2, has shown how quantum effects and many-body interaction can be profoundly altered with dimensionality engineering, proximity effects, and materials selection.

In this talk, we will discuss new ways not only to understand, but also to modify excited-state properties in materials for quantum and energy applications using large-scale, parameter-free computer calculations. We will discuss the complex interplay between excitons and atom structure that emerge in twisted bilayer materials with moiré patterns. We will also discuss how optical excitations can be localized by proximity effects from a nearby material, such as ferroelectric twisted hBN, and give rise to novel excitonic states. We will conclude by mentioning future ways to understand the coupled flow of electrons and ions, with implications from photocatalysis to strongly driven materials.

Research interests: Felipe is interested in employing a combination of new theoretical formalisms and massively parallel computer calculations to understand new excited-state phenomena in materials with applications in energy research, physics at reduced dimensions, and quantum information.