Enabling Quantum Leap: Quantum algorithms for quantum chemistry and materials

该奖项是为了表彰将于2019年1月22日至24日在弗吉尼亚州亚历山大市举行的题为《实现量子飞跃：量子化学和材料的量子算法》的研讨会。研讨会由公安部化学、材料研究和物理部以及中科院计算和通信基础处共同主办。该研讨会由Garnet Chan(加州理工学院)、Bela Bauer(微软研究院)和Sergey Bravyi(IBM T.J.沃森研究中心)组织，汇集了一个多元化的高度跨学科的专家小组，以推动量子计算应用于物理系统的量子模拟的科学、合作、教育和更广泛的影响。最早和最引人注目的量子计算机应用之一是理查德·费曼模拟量子系统的想法。这类系统通常具有多个自由度，在普通计算机上很难准确有效地模拟，甚至超级计算机也是如此。这个研讨会的重点是量子计算机在化学和材料科学问题上的应用。从本质上讲，量子模拟是一门跨学科的科学。科学进步需要化学、材料科学、物理、量子算法以及计算机科学等领域的专业知识。此外，考虑到广泛的社会影响，利益相关者不仅包括教育工作者，还包括联邦机构和行业合作伙伴。研讨会的具体目标是：1.确定化学和材料科学中电子结构、量子统计力学和量子动力学领域的核心问题，作为量子计算机的目标问题；2.确定新的量子算法的领域和当前量子算法的关键方面，以改进应用于上述问题。这包括了解量子模拟物理问题的复杂性，近期硬件的新的和改进的算法，包括非通用硬件，如量子退火器和量子模拟器，以及如何将经典模拟算法与量子算法联系起来；3.将量子化学、量子材料科学和量子算法领域的活跃和感兴趣的工作人员聚集在一起；4.探索如何培养既接受过量子模拟应用领域的培训，又接受过量子算法培训的新一代科学家；5.提出有助于推动该领域发展并实现不同学科努力的融合的具体机制；6.将化学和材料模拟的理论算法、软件和硬件方面的学术和行业努力结合起来；7.为社区准备一份关于如何推进该领域的研讨会报告。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

This award is for a workshop "Enabling Quantum Leap: Quantum algorithms for quantum chemistry and materials" to be held on January 22-24, 2019 in Alexandria, Virginia. The workshop is co-sponsored by the Divisions of Chemistry, Materials Research and Physics in MPS and the Division of Computing and Communication Foundations in CISE. The workshop, organized by Garnet Chan (California Institute of Technology), Bela Bauer (Microsoft Research) and Sergey Bravyi (IBM T.J. Watson Research Center) brings together a diverse and highly interdisciplinary group of experts to advance the science, collaboration, education, and broader impacts of quantum computing as applied to the quantum simulation of physical systems. One of the earliest and most compelling applications for quantum computers is Richard Feynman's idea of simulating quantum systems. Such systems, often with many degrees of freedom, can be difficult to simulate accurately and efficiently on ordinary computers, even supercomputers. This workshop has a focus on applications of quantum computers to problems in chemistry and materials science. By its nature, quantum simulation is an interdisciplinary science. Scientific progress requires domain expertise in chemistry, materials science, physics, quantum algorithms, as well as computer science. Also, given the broad societal impact, stakeholders not only include educators, but also federal agencies, and industry partners.The specific goals of the workshop are to: 1. Identify central problems in chemistry and materials science, in the areas of electronic structure, quantum statistical mechanics, and quantum dynamics, as target problems for quantum computers;2. Identify areas for new quantum algorithms and critical aspects of current quantum algorithms to improve for applications to the above problems. This includes understanding the complexity of physical problems for quantum simulation, new and improved algorithms for near-term hardware,including non-general purpose hardware such as quantum annealers and quantum simulators, and ways to bridge classical simulation algorithms with quantum algorithms;3. Bring together active and interested workers in the fields of quantum chemistry, quantum materials science, and quantum algorithms;4. Explore how to educate a new generation of scientists who are trained both in the application areas of quantum simulation as well as in quantum algorithms;5. Propose concrete mechanisms that help advance the field and achieve convergence in efforts from different disciplines;6. Interface academic and industry efforts in theoretical algorithms, software, and hardware, for chemistry and materials simulations;7. Prepare a workshop report for the community on how to advance the field.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.