Sijia Dong

Sponsor: DOE

Framework for Converting Gate-Based Quantum Computing Models to Quantum Annealing Models for Large-Scale Electronic Structure and Dynamics Simulations

Simulating the electronic structure of molecular systems using noisy intermediate-scale quantum devices is one of the most promising applications of quantum computing. Large-scale electronic structure and dynamics simulations, such as excited-state simulations of large molecules or a large number of molecules, are instrumental to the development of next-generation technology for energy applications. In this project, we will develop a framework that efficiently translates quantum algorithms from a gate-based quantum computing model to one that can be efficiently run on a near-term quantum annealer to enable large-scale electronic structure theory simulations across different quantum computing architectures. These algorithms will offer an adaptive approach to predicting both the ground and excited electronic states of molecules, which has direct applications in simulating the photodynamics of macromolecules and materials related to but not limited to solar energy harvesting and conversions.