QLC: EAGER: Collaborative Research: New Design for Quantum Chemistry Calculations on Emerging Quantum Computers

QLC：EAGER：协作研究：新兴量子计算机上量子化学计算的新设计

• 批准号: 1836530
• 负责人: Dominika Zgid
• 金额: $ 12.9万
• 依托单位: Regents of the University of Michigan - Ann Arbor
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-08-01 至 2022-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1836530&HistoricalAwards=false
• 关键词: QLC; EAGER; Collaborative; Research; New

James Freericks of Georgetown University and Dominika Zgid of Northwestern University are supported by an EAGER award from the Chemical Theory, Models and Computational program in the Division of Chemistry to develop approaches to solve quantum chemistry problems on quantum computers. Computers are often employed to make predictions of different scientific phenomena. In quantum chemistry, computations can be employed to determine the total energy of a molecule, how the molecule vibrates and rotates, how it interacts with light, and how it changes in a chemical reaction. Some quantum chemistry problems are too difficult to be solved with even the most powerful supercomputer. Fortunately, completely new types of computers, called quantum computers, are now being made as early prototype machines. These quantum computers are programmed within a paradigm that uses quantum mechanics for their operation. Hence, they are well suited to solve difficult quantum chemistry problems. Freericks, Zgid and their coworkers design strategies for how to solve a range of different quantum chemistry problems on these quantum computers. The project is designing algorithms from scratch which are then tested on quantum computers when appropriate machines are available. The broader impact of this work includes introducing undergraduates, high school students, and citizen scientists to the field of quantum chemistry on quantum computers. The project also supports some development of chemistry topics in a quantum book entitled Quantum Mechanics without Calculus. This project focuses on using a hybrid quantum-classical approach to solving quantum chemistry problems. The quantum computer is employed to determining the effect of strong quantum interactions, while the conventional computer is used to calculate how best to initialize the quantum computer and how to incorporate the results from the quantum computer into determining the final answers. The work employs Green's function methods to vastly improve the accuracy and efficiency of the calculations as the quality of the quantum hardware improves to allow moderate circuit depth. The end-product of this work may be an accurate demonstration of the viability of quantum computers to describe complex quantum chemical phenomena. The initial focus is on small chemical systems like the CrH dimer, which can be simulated on a 16-qubit machine, and then expanded to more complicated systems, such as (NiO)2 and (NiO)4, as hardware and algorithmic developments allow. Partnerships with industry run the lower circuit depth algorithms on superconducting-based quantum computers, such as those available at IBM, and on ion-trap-based quantum computers, such as those being developed at IonQ.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.

乔治敦大学的詹姆斯·弗里克斯（James Freericks）和西北大学的多米尼卡·兹吉德（Dominika Zgid）得到了化学理论，模型和计算计划的渴望奖，以开发在量子计算机上解决量子化学问题的方法。通常使用计算机来预测不同的科学现象。在量子化学中，可以使用计算来确定分子的总能量，分子如何振动和旋转，与光的相互作用以及其在化学反应中的变化方式。即使是最强大的超级计算机，某些量子化学问题也很难解决。幸运的是，现在将全新的计算机（称为量子计算机）作为早期原型机器制造。这些量子计算机是在使用量子力学进行操作的范式中编程的。因此，它们非常适合解决困难的量子化学问题。 Freericks，Zgid及其同事设计了如何在这些量子计算机上解决一系列不同量子化学问题的策略。该项目正在设计从头开始的算法，然后在适当的机器可用时在量子计算机上进行测试。这项工作的广泛影响包括将大学生，高中生和公民科学家介绍量子计算机上的量子化学领域。该项目还支持一本名为“量子力学”的量子书中的化学主题的一些发展。该项目着重于使用混合量子古典方法来解决量子化学问题。使用量子计算机来确定强量子相互作用的效果，而常规计算机则用于计算如何最好地初始化量子计算机以及如何将量子计算机的结果纳入确定最终答案中。随着量子硬件的质量提高以允许适度的电路深度，该作品采用了Green的功能方法，可以极大地提高计算的准确性和效率。这项工作的最终产物可能是量子计算机的生存能力的准确证明，以描述复杂的量子化学现象。最初的重点是将CRH二聚体等小型化学系统上的重点放在16 QUITING机器上，然后扩展到更复杂的系统，例如（NIO）2和（NIO）4，正如硬件和算法开发所允许的那样。与工业的合作关系运行了基于超导的量子计算机（例如在IBM上可用的量子计算机）以及基于离子陷阱的量子计算机上的低电路深度算法，例如在IONQ上开发的量子计算机。该奖项反映了NSF的法规任务，并被认为是通过基金会的知识优点和广泛的范围来评估的，并且值得通过评估来进行评估。

项目成果

Dynamical Self-energy Mapping (DSEM) for Creation of Sparse Hamiltonians Suitable for Quantum Computing

用于创建适合量子计算的稀疏哈密顿量的动态自能映射 (DSEM)

• DOI: 10.1021/acs.jctc.1c00931
• 发表时间: 2021
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Dhawan, Diksha;Metcalf, Mekena;Zgid, Dominika
• 通讯作者: Zgid, Dominika