Asthana Group research
Pillars
Quantum mechanics determines how atoms bond, react, absorb light, and form new molecules and materials. We build more reliable computational methods for predictive computations in cases that standard approaches cannot describe.
Quantum computers can harness the power of quantum mechanics to provide a new opportunity to understand, predict, and design nature at the quantum scale. We design and test algorithms and applications for quantum computers to tackle difficult problems in chemistry, physics, and engineering.
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.
Image: The Martínez Group, Stanford University.
Actinide chemistry requires relativity, spin-orbit coupling, strong correlation, and subtle bonding to be treated together.
Image: GeeksforGeeks, Shapes of Atomic Orbitals.
Approach
The research program addressed these scientific questions by developing new methods, careful tests, and reusable tools as solutions.
We develop algorithms that represent and solve scientific problems on quantum computers. Current work studies subspace and Krylov methods.
We develop new methods for predicting electronic interactions in molecules and their properties in systems where routine methods can fail, such as actinide containing molecules, and strongly correlated molecules.
We bring systematically improvable quantum-chemistry ideas to condensed phases and strongly correlated materials, connecting molecular electronic structure with condensed-matter physics.
We turn theoretical ideas into reusable code, benchmark problems, and automated tools. Sharing these resources lets others test our results, compare methods, and build on the work.