Quantum simulation of small molecules for multiple applications

Abstract

The field of quantum computing has seen a surge in media attention as of late. The promise it holds for the future acceleration of computational workloads relative to classical computing is a major driver of interest in the field. This interest is fuelled by advancements in hardware, software, and algorithms necessary for its practical application. Electronic structure computations using a variational quantum eigensolver (VQE) are seen as a promising use of the near term quantum computing. When trying to simulate molecules at sizes relevant to industry, however, they run into problems, such as creating the efficient ansatz, that make simulation challenging. Qubit efficient encoding (QEE) method is one of the methods proposed for reducing the number of qubits. In this study we not only have used QEE transformation for simulating molecules for several applications but also compared those with a couple of encoding schemes. We anticipate that our work will serve as a baseline for QEE research for future experimental implementations of quantum computers, given there is a lot of interest in reducing the number of qubits required for such implementations. Our developed code is available at our GitHub page.