Chemical reactions occurring in complex systems proceed via synchronous interaction and cooperation of multiple fragments. Common examples include charge separation and recombination in electronics, photon collection and conversion in photovoltaics, and signal production and conduction in sensors.

A deep theoretical understanding of existing complex systems enables the rational and effective design of new ones. However, many such systems are considered exotic as they cannot be sufficiently tackled in the conventional theoretical framework. Therefore, the development and application of novel quantum chemical approaches play critical roles in this process.

The Lin group focuses on the development and application of fragment-based quantum chemistry techniques that allow scientists to treat a complex system in a “divide and conquer” fashion. Specifically, the group is interested in
(1) Fragment-based electronic structure method.
(2) Multi-configurational diabatization method.
(3) Non-adiabatic quantum dynamics method.
(4) Data-driven semi-empirical method.

As was proven by the prior experience of the principal investigator (resume), application-orientated methodology shows a great prospect in systems with significance in energy, materials, and fundamental sciences. Examples of applications include
(1) Photochemical dynamics in supramolecular machines and spintronic devices.
(2) Reaction mechanisms in photocatalysis and electrocatalysis.
(3) Light-matter interactions in molecules and clusters.
(4) Computation-aided design of molecules and materials.

Group Opening: The Lin group is actively looking for graduate students, undergraduate students, and postdocs to join in. Students and postdocs in the group are expected to establish a solid background in quantum chemistry over a broad range of energy and size scales, and advance skills in both method development and application. Group members also have the opportunity to participate in the development of quantum chemistry packages. Please email the principal investigator for questions and comments.

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