Making good use of quantum computers in computational chemistry

SPICE Workshop on Quantum materials and quantum information science May 19th - 21st, 2026

Joohoo Lee

In this talk, I will present two quantum-classical hybrid algorithms for computational chemistry problems that my group is actively developing. One is based on our previous work, quantum-classical hybrid quantum Monte Carlo (QC-QMC), which utilizes classical shadows to improve the accuracy of QMC simulations for the ground state. We will present the challenges encountered when scaling up and how we have managed them. Another algorithm extracts memory kernels from quantum simulators to efficiently predict the future dynamics on a classical computer. We will present a thorough error analysis of the algorithm and highlight potential avenues for achieving practical quantum advantage.