COMPUTATIONAL PHYSICS AND MATERIALS THEORY

Calculation of materials properties that is based on a description of their electronic structure can be mathematically very complicated, however within the framework of density functional theory it suffices to know the average number of electrons located at any one point in space, i.e., the electron density. The development and use of quantum mechanical methods based on density functional theory and related approaches enable more efficient and accurate calculations of the ground and excited states of known and not-yet-synthesized molecules and materials. They are used, for example, to elucidate the movement and interactions of the charge carriers that govern photochemical processes and the dielectric response of electrochemical systems. These methods, alongside Monte Carlo, molecular dynamics, and a range of other physics-based simulation techniques, are also used to sample the states of such physical systems to train machine learning models.

Sampling the photochemical oxidation of
methoxy on titania with femtosecond resolution (A-hole, B-electron).

PHYSICS IN 2D: GRAPHENE AND LAYERED MATERIALS

The possibility to fabricate 2D device architectures with desired combinations of graphene-like materials has posed fundamental questions about their physics and chemistry. As an extreme case in surface science, graphene and layered materials like transition metal chalcogenides (e.g. SnS, MoS₂, WSe₂) exploit physics that cannot be derived by scaling down the associated bulk structures and phenomena. Combining the properties of these 2D layers opens almost unlimited possibilities for novel devices with tailor-made electronic, optical, magnetic, thermal, and mechanical properties. Materials modeling and simulation can be used, for example, to provide insights into the physics of layered materials and moiré assemblies and guide their design, with applications ranging from energy to quantum technologies.

Probing unconventional electronic behavior in
twisted multi-layer graphene.

BASIC ENERGY SCIENCE

Delivering clean, affordable, and stable energy for homes and industry critically depends on the development of novel materials with tailored functionality to enhance the performance of energy conversion and storage technology. The use of theoretical concepts and materials models reduce uncertainty in the lab and expedite the development of fuel cells, photovoltaics, batteries, and thermoelectrics. On the basis of quantum mechanical calculations, for example, it is possible to accurately predict the course of chemical transformations of important fuels, and produce reliable descriptions of the photon-induced electronic excitations pertinent to the conversion of solar energy into secondary energy sources, while offering practioners a reliable reference for interpreting spectroscopy and informing priors for data-driven predictive models.

Obtaining atomistic insights into diffusion-induced fracture in
silicon-based Li-ion battery electrodes.

See Works for outputs.