Our research centers on developing & applying theoretical & simulation methods to investigate the quantum and classical dynamics of condensed phase systems & straddles the boundaries between physical chemistry, condensed matter physics, & quantum information. This is critical in addressing problems spanning enabling interfacial catalysis and tuning transport for innovations in renewable energy, taming noise in quantum information devices to unlock the next generation of processors and sensors, and elucidating biomolecular mechanisms that could hold the key to developing novel therapies for devastating diseases. Below are the major areas in which we work.
We gratefully acknowledge funding from the following sources:
How can we develop the next generation of renewable energy materials, elucidate the mechanisms of photosynthesis, and even crack the mysteries of photoprotection to ameliorate food shortages?
We need to be able to simulate and control the spectroscopic response of molecular systems & nanomaterials that encodes their energy flow. We develop and apply theoretical methods that allow us to bridge physically insightful models with quantum dynamics methods that are ultimately compatible with an atomistic representation of real chemical systems. We focus on developing methods that offer physical insight and can guide the design of next-generation materials to control and direct energy and charge transfer.
How can we exploit the properties of material interfaces (e.g., extended solids, molecular systems, and nanomaterial heterostructures) to perform chemical work for catalysis and energy harvesting?
Tackling this multiscale problem requires one to be able to elucidate and manipulate charge and energy transfer dynamics in complex systems that span many lengthscales and timescales, that are beset by impurities and disorder, that may host complicated collective excitations. We tackle this problem by combining state-of-the-art electronic structure theory, many-body techniques, and quantum dynamics (when possible) to shed light on spectroscopic and electrochemical measurements and disentangle the mechanisms of energy & charge harvesting in these systems.
How do we predict & analyze the intricate dance of biomolecules, such as proteins, which holds the key to understanding & manipulating their complex functions?
After all, learning how a protein folds or misfolds can hold the key to developing novel therapies for diseases like Alzheimer's, Parkinson's, Huntington's, type 2 diabetes. While molecular simulations can offer critical insights into specific targets for novel therapeutics, these simulations are too large and expensive to do directly. We address this problem by introducing and applying techniques that go beyond state-of-the-art tools like Markov State Models to capture the dynamics of chemically intuitive states over sufficiently long timescales that can disentangle the complex mechanisms at the heart of these processes.
How do we identify, measure, & tame the back-and-forth chatter between a quantum system, like a qubit or quantum sensor, that leads to the malfunctioning of quantum technologies?
Indeed, being able to quickly and efficiently characterize this chatter holds the key to developing the next generation of quantum processors, memories, and sensors. Despite sophisticated noise spectroscopies, this remains a huge challenge in quantum information. We tackle this challenge by developing new spectroscopic techniques to map the noise profiles and mitigate the decoherence of qubits & sensors that span a wide range of implementations: trapped ions, color centers in diamond, quantum dots, molecules, and transmons, to name a few.
Quantum computing offers exciting opportunities to solve problems that are beyond the capabilities of classical computers. But which problems are these and what are the advantages?
By taking a close look at existing quantum technologies, we develop algorithms to solve chemical problems on near-term qubit- and continuous variable-based quantum technologies.
We address these challenges by creating theoretical methods that exploit the hierarchy of time- and length-scales inherent in these condensed phase processes to shed light on the wealth of data in cutting-edge experiments that now provide access to unparalleled time- & energy-resolution & offer an extraordinary & timely opportunity to vet & advance theory. We aim to provide physically transparent models that offer a physically intuitive understanding of the fundamental physics of these chemical processes to enable us to understand & manipulate the physical properties of materials, including charge transfer properties, optical responses, & robustness to noise.