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

乔治敦大学的James Freericks和西北大学的Dominika Zgid获得了化学系化学理论，模型和计算程序的EAGER奖的支持，以开发在量子计算机上解决量子化学问题的方法。计算机经常被用来预测各种科学现象。在量子化学中，计算可以用来确定分子的总能量，分子如何振动和旋转，它如何与光相互作用，以及它在化学反应中如何变化。有些量子化学问题太难了，即使是最强大的超级计算机也无法解决。幸运的是，被称为量子计算机的全新类型的计算机现在正在作为早期原型机器制造。这些量子计算机在使用量子力学进行操作的范例中进行编程。因此，它们非常适合解决困难的量子化学问题。 Freericks，Zgid和他们的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。该项目正在从头开始设计算法，然后在适当的机器可用时在量子计算机上进行测试。这项工作的更广泛的影响包括向本科生，高中生和公民科学家介绍量子计算机上的量子化学领域。该项目还支持在一本名为《没有微积分的量子力学》的量子书中对化学主题的一些发展。该项目的重点是使用混合量子经典方法来解决量子化学问题。量子计算机用于确定强量子相互作用的影响，而传统计算机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。这项工作采用了绿色的函数方法，大大提高了计算的准确性和效率，因为量子硬件的质量提高到允许适度的电路深度。这项工作的最终产品可能是量子计算机描述复杂量子化学现象的可行性的准确证明。最初的重点是像CrH二聚体这样的小化学系统，它可以在16量子位机器上模拟，然后扩展到更复杂的系统，如（NiO）2和（NiO）4，因为硬件和算法的发展允许。与业界的合作伙伴关系在基于超导的量子计算机上运行较低的电路深度算法，例如IBM提供的那些，以及基于离子阱的量子计算机，例如IonQ正在开发的那些。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

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.