Research
We develop predictive quantum-chemistry methods, quantum algorithms, and open scientific software for molecular and materials problems where standard approaches break down.
Problems that drive the methods
Systems such as FeMoco demand accurate control of high-rank excitations and enormous Hilbert spaces at chemically meaningful energy scales.
Image: Asthana Group.
Spectroscopy, photochemistry, and conical intersections expose the limits of routine excited-state methods, especially in multireference regimes.
Actinide chemistry requires relativity, spin-orbit coupling, strong correlation, and subtle bonding to be treated together.
How we work
We target the precision needed to distinguish chemically meaningful alternatives.
We design resource-conscious methods for classical and emerging quantum hardware.
We build reusable software and benchmarks so that ideas can be tested and extended.
What we build
We develop and stress-test quantum algorithms for molecular ground and excited states, emphasizing analyzable subspace methods, error resilience, and resource-conscious hardware workflows.
We build classical quantum-chemistry methods for excited states, relativistic effects, spin-orbit coupling, actinide bonding, and strongly correlated molecular response.
We bring systematically improvable quantum-chemistry ideas to condensed phases and strongly correlated materials, connecting molecular electronic structure with condensed-matter physics.
We develop reusable tools for quantum algorithms, benchmark Hamiltonians, and automated many-body derivations so new ideas can be tested by the group and the broader community.
Explore further