Quantum Materials:
Where Chemistry and Physics meet
Quantum materials have long promised to revolutionize technology — yet given their innate complexity, the revolution is not guaranteed. Energy storage, quantum information science and other quantum-based innovations are contingent upon a new generation of materials and devices that do not yet exist.
We believe that discovering and characterizing such materials are challenges too complicated to be solved by physics or chemistry in isolation. Instead, quantum materials can only be mastered through the combined efforts of these fields.
Material properties are determined by the collective behavior of electrons, stemming from the intricate interplay of quantum effects such as spin-orbit coupling, topology and electron-electron interactions. As a result, paramount to progress is an integrated understanding of the fundamental physics and chemistry underlying modern materials.
Theoretical approach
The complexity of real-world systems demands multi-faceted research.
Comparison to experiments requires the ability to treat large system sizes with high numerical accuracy. In reality, no single methodology will sufficiently capture all relevant aspects of a material, as it sacrifices either applicability or predictive power. For example, an ab-initio method such as density functional theory or coupled-cluster theory may offer high accuracy, but cannot be applied to large systems.
Alternatively, a phenomenological model offers the benefit of smaller computational costs. But, because this methodology requires a priori knowledge of a material’s relevant parameters, it lacks accurate quantitative predictive power.
In our lab, we combine multiple ab-initio methods with model building to overcome these challenges and to answer and pose questions relevant to ongoing experimental efforts.
See the Selected Topics section for more detailed information on previous projects