Research
Our group asks questions dealing with chemical and materials problems that are important enough to make real-world impact and hard enough to require rigorous science, new technological innovation, and new analytical innovation. We love a good challenge!
Strongly correlated systems such as FeMoco challenge quantum-chemistry methods. These systems involve high-rank excitations and require accurate control of large Hilbert spaces to reach chemically meaningful energy scales.
Image: Smokefoot, Wikimedia Commons, public domain.
Spectroscopy and excited-state dynamics demand highly accurate excited states, but widely used excited-state methods often struggle on challenging excited-state potential-energy surfaces, especially when molecules have strong multireference character or in conical intersection problems.
Image: The Martínez Group, Stanford University, Excited States Dynamics.
Actinides and other heavy-element compounds require simultaneous treatment of relativity, spin-orbit effects, strong correlation, and chemically subtle bonding characteristics. These are demanding targets for both classical and quantum computers.
We develop and stress-test quantum algorithms for molecular electronic structure, with a focus on subspace methods that can be analyzed and are resilient to errors on quantum computers. Current work includes quantum Krylov formulations, q-sc-EOM excited-state methods, generalized eigenvalue stability, and resource-conscious hardware workflows.
We are building classical quantum-chemistry methods for systems where routine approximations are not enough, including electronically excited states, relativistic effects, spin-orbit coupling, actinide bonding, and strongly correlated molecular response.
We develop quantum-chemistry methods for materials simulation problems that connect directly to condensed-matter physics. We aim to simulate condensed phases of strongly correlated materials using ideas from quantum chemistry, including systematic improvability, leading to new directions in this interdisciplinary science.
Software is part of the research, not an afterthought. We develop reusable open-source tools for quantum algorithms, benchmark Hamiltonians, and automated derivation of many-body equations so that new ideas can be tested by the group and by the broader community.