Artur Izmaylov

Chemistry is a quantum many-body problem: electrons (fermions), spins, and molecular vibrations (bosons) interact in ways that quickly overwhelm even the best classical computers. Our group develops quantum-computing and quantum-inspired classical algorithms that make these problems tractable, with an emphasis on (i) eigenvalue problems (ground and excited states, properties) and (ii) quantum dynamics (how quantum states evolve in time), for both closed and open systems (where the environment causes dissipation and decoherence).

A central theme in our work is turning elegant many-body theory into algorithms that run on realistic hardware. Because today’s quantum processors are noisy and have limited circuit depth, we focus on methods that reduce the practical bottlenecks: shallower state-preparation circuits, smarter operator choices, and dramatically more efficient measurements. We also design classical “preprocessing” and quantum-inspired methods that capture a large fraction of correlation before any quantum computation is performed—helping bridge what can be done now (NISQ) with what will become possible on fault-tolerant machines.

Current directions include:

• Quantum algorithms for strongly correlated electronic structure, including systematic ansätze and iterative approaches for ground and excited states.
• Measurement science for quantum chemistry: grouping, symmetry/Lie-algebra ideas, and strategies that cut the cost of extracting energies and properties.
• Quantum simulation of dynamics and spectroscopy, including vibrational and vibronic problems and new approaches tailored to bosonic (oscillator-based) quantum devices.
• Algorithms for open quantum systems, where chemistry meets dissipation, transport, and non-equilibrium physics.