EAGER-QAC-QSA: Variational quantum algorithms for transcorrelated electronic-structure Hamiltonians

新墨西哥州大学量子信息与控制中心的Miyake得到了化学系化学理论、模型和计算方法项目的支持，研究量子计算的模拟和算法的新设计。量子计算机有望提高计算能力，并在量子化学和材料科学等领域的密码破译和科学模拟方面提供无与伦比的优势。近年来，量子计算发展迅速，硬件开发已接近复杂程度，可以证明量子优势的原理。Miyake的研究团队开发了变分优化方法来解决电子的能量配置，因为它们在物理，化学和材料科学中具有根本的重要性。该项目有助于量子信息科学的知识基础及其与量子化学和材料科学等不同研究领域的交叉融合。它还推进了未来NSF投资的10大理念中的两个目标：“量子飞跃：引领下一次量子革命”和“NSF不断增长的融合研究”。为了激发和培养化学和材料科学系的本科生和研究生，我们与西南量子信息技术工作坊一起安排了量子计算和化学的辅导课程。电子结构哈密顿量由电子的动能和库仑相互作用组成，是物理学、量子化学和材料科学的基础。人们非常希望了解量子计算机如何为主要经典算法目前所面临的“强相关”问题提供实际的加速。在短期内，混合量子-经典方法，如变分优化，特别有前途，因为它们只利用量子计算机进行计算的基本部分，并利用完全经典的侧计算机来提高整体计算性能。变分方法的一个主要挑战是如何以有效的方式设置变分参数，同时满足物理约束。描述动力学关联的Jastrow形式在经验上成功地满足了由电子聚并引起的库仑尖点条件。然而，编码为量子纠缠态并不简单，因为它破坏了么正性。为此，三宅的研究小组通过对Jastrow项的相似变换，对电子结构的哈密顿量进行修正，开发并分析了基于这种所谓的互相关哈密顿量的变分量子算法。该奖项反映了NSF的法定使命，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，被认为值得支持。

Miyake of the Center for Quantum Information and Control at the University of New Mexico is supported by an award from the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry, to study new designs of simulation and algorithms for quantum computing. Quantum computers are promising to advance computational power and provide unmatched advantages in code breaking and scientific simulations in fields such as quantum chemistry and materials science. Quantum computing has progressed rapidly in recent years, and the hardware development is nearing a level of sophistication which could allow a proof-of-principle demonstration of quantum advantages. Miyake’s research team develops methods of variational optimizations to solve the energetic configurations of electrons, as they are of fundamental importance in physics, chemistry, and material science. The project contributes to the knowledge base of quantum information science and its cross-fertilization with different research fields such as quantum chemistry and material science. It also advances the objectives of two of 10 Big Ideas for Future NSF Investments: “The Quantum Leap: Leading the Next Quantum Revolution” and “Growing Convergent Research at NSF”. In order to inspire and train undergraduate and graduate students from the departments of chemistry and material science, a tutorial session on quantum computation and chemistry is arranged in conjunction with the Southwest Quantum Information and Technology workshop.The electronic-structure Hamiltonians, made of the kinetic energies and Coulomb interactions of electrons, are fundamental in physics, quantum chemistry, and material science. It is highly desirable to understand how a quantum computer could provide practical speed-up for the “strongly-correlated” problems major classical algorithms currently struggle. In the near term, hybrid quantum-classical approaches, such as variational optimizations, are particularly promising, as they utilize a quantum computer only for essential parts of computation and utilize fully classical side-computers to boost the overall computational performance. A major challenge in the variational methods is how to set variational parameters in an effective way and satisfy physical constraints at the same time. The so-called Jastrow form to characterize dynamical correlation is empirically successful to fulfill the Coulomb cusp condition originated from electrons’ coalescence. However, it is not straightforward to encode as quantum ansatz states as it breaks unitarity. To this end, by modifying the electronic-structure Hamiltonians under a similarity transformation of the Jastrow term, Miyake’s research team develops and analyzes variational quantum algorithms based on this so-called transcorrelated Hamiltonians.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.