Classical preoptimization approach for ADAPT-VQE: Maximizing the potential of high-performance computing resources to improve quantum simulation of chemical applications

Journal of Chemical Theory and Computation (2025)

 

Researchers improve a quantum algorithm called ADAPT-VQE, which helps simulate the behavior of molecules with high accuracy. By combining it with a flexible new tool called the sparse wave function circuit solver (SWCS), the researchers can now run these simulations more efficiently — even for larger molecules — by offloading some of the heavy work to classical supercomputers. This approach could help bring us closer to using quantum computers for real-world chemistry problems.

The paper’s authors are J. Wayne Mullinax, Panagiotis G. Anastasiou, Jeffrey Larson, Sophia E. Economou and Norm M. Tubman, who conducted this work at Argonne National Laboratory, NASA Ames Research Laboratory and Virginia Tech.