A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy calculations are a significant milestone for quantum chemistry simulation on quantum hardware, a similarly important application is to trace accurately the reaction pathway of various chemical transformations. Such computations require accurate determination of the equilibrium or lowest energy molecular geometry, either by computing energy gradients with respect to the molecule's nuclear coordinates or perturbative distortion of the molecular configuration. In this work, we present a modular quantum-classical hybrid framework, to accurately simulate chemical reaction pathway of various kinds of molecular reactions. We demonstrate our framework by accurately tracing the isomerization pathway for small organic molecules. This framework can now be readily applied to study other 'active' molecules from the pharma and chemical industries.
Overcoming Configuration Bottleneck: Modular Pathways to Stable Semiconductor Spin-Qubit Arrays
National Institute of Standards and Technology（美国国家标准与技术研究院）；Joint Center for Quantum Information and Computer Science, University of Maryland（马里兰大学量子信息与计算科学联合中心）；University of Maryland（马里兰大学）；University of Pennsylvania（宾夕法尼亚大学）
On the quantum computational complexity of classical linear dynamics with geometrically local interactions: Dequantization and universality
Graduate School of Engineering Science, The University of Osaka（大阪大学工学研究科）；Center for Quantum Information and Quantum Biology, The University of Osaka（大阪大学量子信息与量子生物学中心）；Center for Quantum Computing, RIKEN（理化学研究所量子计算中心）
Data-driven quantum Koopman method for simulating nonlinear dynamics
State Key Laboratory for Turbulent and Complex Systems, School of Mechanics and Engineering Science, Peking University, Beijing 100871, China（湍流与复杂系统国家重点实验室，力学与工程科学学院，北京大学，北京100871，中国）；HEDPS-CAPT, Peking University, Beijing 100871, China（HEDPS-CAPT，北京大学，北京100871，中国）
