Quantum Computing and Simulations for Energy-related Applications

Growing interest in quantum computing (QC) and simulations have created opportunities for its deployment to improve processes pertaining to energy production, distribution, and consumption. While quantum computing is considered as a paradigm shift in our basic understanding of physical computation, effective implementation of quantum computing in energy applications also depends on progress and development in the dimensions of both quantum computing hardware and quantum computing algorithms. To fully address the status and future challenges of QC applied within the energy sector, in this presentation, we firstly summarize recent advancements on the applications of quantum computing to energy infrastructure and materials, complex energy system processes, advanced manufacturing, and energy system security. Then, we will demonstrate the results of quantum computing both on a simulator and a quantum device. Our first example is to use the variational quantum eigensolver (VQE) with a unitary coupled cluster with singles and doubles (UCCSD) ansatz to simulate a series of Li_xH_y^q molecules (q=-1, 0, +1). The obtained results showed that the quantum computing VQE-UCCSD is comparable to classical CCSD with respect to full configuration interaction (FCI). Targeting on CO₂ capture application, our second example is to use VQE to quantify molecular vibrational energies and reaction pathways between CO₂ and a simplified amine-based solvent model—NH₃ to form H₂NCOOH.