Quantum Infinite Training and Education Facility Center

Determining the electronic structure of molecules is imperative to understanding the reactivity of molecule. As molecules increase in size beyond hydrogen (H2), the mathematical descriptions of molecule that accurately capture electron-electron interactions, nuclear effects, etc. become increasingly complex. In fact, when a full configuration interaction calculation is performed classically, the algorithms have exponential scaling. However, due to the nature of quantum algorithms, chemistry calculations have been predicted to scale polynomially, a promising step towards the ability to perform exact calculations on molecules that are currently out of reach. For example, the simple hydrocarbon, Naphthalene (C10H8), could be modeled with ~116 qubits, but it would require a classical computer with 1034 bits to do the same. For perspective, 1034 bits is 7.1 billion times the total volume of data predicted to be stored electronically by 2025—perhaps 175 zettabytes. Quantum computing may change the way chemicals are designed, hydrocarbons are refined, and petroleum reservoirs are located and produced. In the next few years, it may accelerate the go-to-market cycle in the development of new chemical products, refine investment strategies in light of tightening environmental regulations, and optimize complex systems that directly impact profits, such as transportation, refinery, and chemical plant processes. Eventually, quantum computers may be able to tackle reservoir simulation and seismic imaging. Consequently, quantum computing is expected to fundamentally disrupt the landscape of the chemicals and petroleum industry.