ExpandQISE: Track 1: Quantum Molecular Dynamics on Quantum Computers

摘要：量子计算机长期以来的应用之一是在原子水平上模拟量子系统，如分子和材料。现有的几种计算分子电子结构的算法（称为量子化学），要么使用只有几十个量子位的基于门的量子计算机，如Sycamore， IBM Q-machines，要么使用具有更多量子位的量子退加工机，如D-Wave系统。化学建模的另一个重要组成部分是在时间和空间中传播组成原子的运动方程（例如，沿着反应路径），称为分子动力学。分子动力学模拟不仅在指导和分析实验方面发挥着关键作用，而且作为一种跨学科的计算工具，能够在各种研究课题中远远超出实验条件。该项目团队是第一批在实际量子硬件（DWave量子退火器）上运行分子动力学模拟的团队之一，他们试图利用量子计算的强大功能来实现分子动力学模拟。马奎特大学和洛斯阿拉莫斯国家实验室的研究人员将共同指导本科生和研究生以及一名教学博士后进行量子动力学研究。在马奎特大学，这些学生学习量子计算概论课程和其他几门与科学计算和量子化学相关的课程，并参加由邀请的QISE专家举办的一系列量子研讨会。在夏季，这些学生被安排到洛斯阿拉莫斯实习，在那里他们参加量子计算暑期学校，与信息科学与技术研究所的其他科学家互动，并沉浸在国家实验室的研究环境中。技术摘要：在这些发展的基础上，项目团队在三个平行的推进下进行研究，包括：1)开发和应用量子退火本征求解器（QAE），用于计算分子的旋转振动谱和描述化学反应性；2)基于量子微分方程（QDE）算法的时间依赖框架下量子退火的量子分子动力学模拟及其在分子+表面现象建模中的应用；3)分子特征态相干控制的理论研究，重点是QISE应用，包括相位效应、分子振动和旋转水平的相干操纵、极性分子之间的相互作用和能量转移，以及利用外场来研究这种相互作用，以促进分子量子比特的可能发展。该项目由多学科活动办公室（MPS/OMA）和技术前沿计划（TIP/TF）共同资助。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Non-technical Abstract: One of the long-thought applications of quantum computers is to simulate quantum systems, such as molecules and materials, at the atomistic level. Several algorithms exist for the calculations of molecular electronic structure (called quantum chemistry) using either gate-based quantum computers with only a few tens of qubits, such as Sycamore, IBM Q-machines, or using quantum annealers with a larger number of qubits, such as the D-Wave systems. Another essential component of chemical modeling is the propagation of the equations of motion for constituent atoms in time and space (e.g., along the reaction path), called molecular dynamics. Molecular dynamics simulations play a pivotal role not only in guiding and analyzing experiments, but also as an interdisciplinary computational tool capable of reaching far beyond experimental conditions in a variety of research topics. The project team is among the first to run molecular dynamics simulations on actual quantum hardware -- the DWave quantum annealer, trying to harness the power of quantum computing for the benefit of molecular dynamics simulations. The researchers at Marquette University and at Los Alamos National Laboratory will jointly supervise undergraduate and graduate students and one teaching postdoc to conduct research on quantum dynamics. At Marquette, these students take the Introduction to Quantum Computing course and several other courses related to scientific computing and quantum chemistry and attend a series of Quantum Seminars presented by invited QISE experts. During the summer, these students are routed to Los Alamos for internships, where they attend the Quantum Computing Summer School, interact with other scientists at the Information Science and Technology Institute, and are immersed in the research environment of the national lab. Technical Abstract: Building upon these developments, the project team carries out research within three parallel thrusts, that include: 1) Development and applications of Quantum Annealer Eigensolver (QAE) for calculations of the rotational-vibrational spectra of molecules and for the description of chemical reactivity; 2) Quantum molecular dynamics simulations on quantum annealer within the time-dependent framework, using quantum differential equations (QDE) algorithm with applications in the modeling of molecule + surface phenomena; and 3) Theoretical studies of coherent control of molecular eigenstates with the focus on QISE applications including phase effects, coherent manipulation of molecular vibrational and rotational levels, interaction and energy transfer between polar molecules, and the use of external fields to interrogate such interactions for possible development of molecular qubits.This project is jointly funded by the Office of Multidisciplinary Activities (MPS/OMA), and the Technology Frontiers Program (TIP/TF).This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.