IonQ, a prominent player in the quantum technology sector, has revealed a breakthrough in quantum chemistry simulations. The company successfully showcased the precise calculation of atomic-level forces utilizing the quantum-classical auxiliary-field quantum Monte Carlo (QC-AFQMC) algorithm.
This achievement, in partnership with a leading Global 1000 automotive manufacturer, has demonstrated greater accuracy compared to results obtained through classical techniques, representing a significant milestone in the application of quantum computing to intricate chemical systems.
Computational chemistry methods are used to predict the forces that arise from atomic interactions and to evaluate chemical reactivity. Accurately simulating these atomic forces is essential for modeling materials designed to capture carbon more efficiently .
Precise force calculations are crucial for understanding molecular behavior and reactions, which are fundamental to various applications, including drug discovery and decarbonization. The results presented by IonQ’s demonstration indicate that quantum computing has made significant advancements in addressing real-world chemistry challenges.
In contrast to earlier studies that concentrated on separate energy computations, IonQ's approach facilitated the assessment of nuclear forces at pivotal moments where significant transformations take place. These forces can be integrated into traditional computational chemistry processes to map reaction pathways, enhancing the accuracy of change rates within systems, and assisting in the development of more effective carbon capture materials.
This research demonstrates a clear path for quantum computing to enhance chemical simulations that are foundational to decarbonization technologies. Our work goes beyond academic benchmarks. It demonstrates a practical capability that can be integrated into molecular dynamics workflows used across pharmaceuticals, battery, and chemical industries.
Niccolo de Masi, Chairman and CEO, IonQ
Expanding upon IonQ's previous partnerships in computational chemistry, this development enhances IonQ's efforts with the QC-AFQMC algorithm, which is among the techniques that IonQ anticipates will provide a competitive edge in the forthcoming years. It introduces another application that enriches the company's knowledge and broadens its quantum chemistry offerings.