Quantum Computational
Chemistry Group

We are a young, progressive, interdisciplinary group conducting research in quantum chemistry. Our goal is to elevate quantum-chemical simulations to a truly predictive level, thus unlocking their potential for accelerating chemical discovery and addressing pressing societal challenges.

Our research is devoted to developing modern density functional theory (DFT) and bridging the gap between DFT and wavefunction theories. We address the long-standing challenge of strong electronic correlations within DFT and are constructing a pure quantum-chemical framework for precisely describing challenging noncovalent interactions. Our ultimate aim is to stretch the limits of quantum-chemical simulations by establishing a unified, affordable, and accurate framework for simulating both strongly correlated systems—including transition metal catalysts, metal-organic frameworks, open-shell radicals, and functional materials—and noncovalent interactions on the same footing.