Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core problem of computational chemistry. However, the combinatorial complexity of this problem makes it intractable to find exact solutions, except for very small systems. The idea of quantum computing originated from this computational challenge in simulating quantum-mechanics. We propose an end-to-end quantum chemistry pipeline based on the variational quantum eigensolver (VQE) algorithm and integrated with both HPC-based simulators and a trapped-ion quantum computer. Our platform orchestrates hundreds of simulation jobs on compute resources to efficiently complete a set of ab initio chemistry experiments with a wide range of parameterization. Per- and poly-fluoroalkyl substances (PFAS) are a large family of human-made chemicals that pose a major environmental and health issue globally. Our simulations includes breaking a Carbon-Fluorine bond in trifluoroacetic acid (TFA), a common PFAS chemical. This is a common pathway towards destruction and removal of PFAS. Molecules are modeled on both a quantum simulator and a trapped-ion quantum computer, specifically IonQ Aria. Using basic error mitigation techniques, the 11-qubit TFA model (56 entangling gates) on IonQ Aria yields near-quantitative results with milli-Hartree accuracy. Our novel results show the current state and future projections for quantum computing in solving the electronic structure problem, push the boundaries for the VQE algorithm and quantum computers, and facilitates development of quantum chemistry workflows.

翻译：精确且可扩展的计算量子化学方法可加速从药物发现到先进材料设计等多个领域的研究与开发。求解电子薛定谔方程是计算化学的核心问题，然而该问题的组合复杂性使得除极小系统外，寻找精确解变得不可行。量子计算的思想正源于模拟量子力学中的这一计算挑战。我们提出了一种基于变分量子本征求解器（VQE）算法，并与基于高性能计算（HPC）的模拟器及离子阱量子计算机集成的端到端量子化学管线。该平台协调数百个计算资源的模拟任务，高效完成一系列具有广泛参数化的从头算化学实验。全氟和多氟烷基物质（PFAS）是一大类人造化学品，全球范围内构成重大环境与健康问题。我们的模拟包括断裂三氟乙酸（TFA，一种常见PFAS化学品）中的碳-氟键——这是PFAS降解与去除的常见途径。分子模型同时在量子模拟器和离子阱量子计算机（特别是IonQ Aria）上构建。通过基本误差缓解技术，IonQ Aria上的11量子比特TFA模型（56个纠缠门）实现了毫哈特里精度的近定量结果。我们的创新成果展示了当前量子计算在解决电子结构问题方面的状态与未来预测，突破了VQE算法和量子计算机的边界，并推动了量子化学工作流程的发展。