Theory of Chiral Quantum Material

Otto Hahn Research Group

We are a theory group working at the interface of physics and chemistry, focusing on chiral quantum materials from 3D chiral crystals to 2D twisted systems and synthetic chiral structures. We use first-principles calculations with model Hamiltonians, quantum transport theory, and machine learning to understand how the handedness of quantum matter controls electron motion and the transfer of chirality information. Our goal is to uncover the role of chiral electronic states on directional electron transport and asymmetric electronic responses that relevant to chiral electronics. In parallel, we investigate how these quantum chiral features influence electrochemical reaction kinetics and catalytic reactivity/selectivity at solid-molecule interface, aiming to establish a general quantum principle for designing catalyst.

Chirality, Spin, and Orbital

Energy band diagrams for enantiomers A and B, with mirror symmetry. Quantum transport is depicted below, highlighting spin interactions.

Chiral quantum materials possess both structural and electronic chirality. The electronic chirality manifests in spin and orbital angular momentum textures and in quantum-geometric quantities such as Berry curvature, capturing aspects of chiral electronic states beyond the ordinary band structures. We study these chiral electronic responses using realistic modeling of materials and explore how they evolve under external stimuli, such as electric fields, strain, and magnetic ordering. We aim to uncover emergent functionalities, such as spin/orbital Edelstein effects, spin/orbital Hall effects, and chirality-induced spin/orbital polarization, that are essential for advancing chiral electronic behavior and future device concepts.

Quantum Chirality in Chemical Reactivity

Illustration contrasting steric lock-and-key substrates with new paradigm shift featuring SML and OML molecular interactions.

Chirality has long been central to asymmetric chemistry, where selectivity is usually explained by geometric and steric lock-and-key ideas. We aim to take a different angle by focusing on how chiral electronic states rather than structural asymmetry, shape enantioselective molecular interactions at interface. Building on the insights of chiral electronic responses, we aim to investigate how features such as orbital-phase textures and current-induced spin/orbital polarization influence adsorption, electron transfer, and reaction barriers at interfaces. This perspective allows us to explore a quantum lock-and-key mechanism, where selectivity arises from how molecular and substrate wavefunctions couple and interfere. Our goal is to establish quantum principles to explain and predict the electronic chirality-driven enantioselective reactivity, offering new routes for designing chiral catalysts, electrochemical interfaces, and sensing platforms.

Direction 3. Machine Learning for Chiral Quantum Materials

Visualizes machine learning models connecting quantum descriptors like spin momentum and Berry phase to data predictions.

Understanding chiral quantum materials requires exploring a broad structural and chemical design space that is difficult to cover with first-principles methods alone. We aim to integrate conventional structural descriptors with chiral-sensitive quantum descriptors that capture electronic handedness. These combined features enable machine-learning models that can rapidly screen materials for targeted transport or catalytic behaviors. This approach allows us to uncover hidden and nonlinear relationships among electronic chirality, stability, and functionality, enabling the early identification of promising platforms for chiral electronics and quantum catalyst long before full simulations become feasible.