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Electronic Structure Theory for Materials and Condensed Phase Systems
The overarching theme of our research is to develop a predictive understanding of electronic excitation and other dynamical phenomena that emerge from the quantum-mechanical interplay among electrons and atomic nuclei, particularly in materials and other condensed phase systems. We focus on the development and application of computational methods grounded in first-principles electronic structure theory to gain molecular-level insights. Our research program is inherently interdisciplinary, integrating concepts and techniques from chemistry, condensed matter physics, and materials science, and drawing upon applied mathematics and computer science for methodological and computational advances.
Current Research Areas
First-principles computational method development
We advance computational methods based on first-principles electronic structure theory, with a particular emphasis on exploring new frontiers in condensed matter science. In recent years, our development efforts have focused primarily on real-time time-dependent density functional theory (RT-TDDFT) for simulating nonequilibrium electron dynamics in extended systems. This work is also closely integrated with our development of the nuclear–electronic orbital (NEO) method, enabling the study of coupled quantum dynamics of protons and electrons within multicomponent DFT formalism. Another major direction in our current research is the development of all-electron, atom-centered orbital basis approach to first-principles Green’s function theories—such as the GW approximation and Bethe–Salpeter equation (BSE) methods—for probing electronic excitation properties of materials.
Electronic excitation and nonequilibirum dynamics
A major effort in this thrust is devoted to investigating electronic stopping, which describes the nonlinear energy transfer from energetic charged particles (e.g., protons and alpha particles) in the form of electronic excitation in matter. This dynamical nonequilibrium process is fundamental to a wide range of technological applications, including aerospace electronics and proton beam therapy, and our goal is understand the dynamica in various systems at the atomistic level. We are also broadly interested in studying various novel electron excitation and dynamics phenomena, from plasmon decay-assisted charge transfer at the interfaces to the Floquet topological phase in molecular systems.
Novel material properties
Using first-principles computatiopnal methods, we investigate novel materials and their emergent properties, often in collaboration with experimental groups. Our research spans technologically promising systems such as organic–inorganic hybrid perovskites and molecule–semiconductor interfaces. Modern quantum-mechanical simulations enable us to examine these materials at the atomistic level, to uncover novel properties and assess their potential for technological applications.
As part of the NSF Designing Materials to Revolutionize and Engineer our Future (DMREF) program, we investigate hybrid organic–inorganic perovskites (HOIPs). These materials offer exceptional tunability of their optoelectronic properties due to their unique heterogeneous organic and inorganic components. HOIPs exhibit a range of remarkable phenomena, including spin splitting induced by spin–orbit coupling and temperature-dependent superradiance. Our goal is to understand and design these novel properties at the atomistic scale through first-principles calculations.
In the DOE Energy Innovation Hub, Center for Hybrid Approaches in Solar Energy to Liquid Fuels (CHASE), we investigate charge transfer dynamics and protonation steps at the catalyst–semiconductor interfaces relevant to photo-induced CO₂ reduction. We utilize state-of-the-art computational methodologies to rigorously understand key steps in this solar energy conversion and catalysis at the atomistic scale.
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