Collaborative Research: SI2-SSI: Sustainable Development of Next-Generation Software in Quantum Chemistry

量子化学可以为任意分子体系提供高精度的结果，使其成为材料科学、生物学、物理学、化学工程、机械工程、环境科学、地质学等许多不同学科的重要组成部分。它在药物、催化剂、有机电子、纳米结构材料和其他设计材料的合理设计中尤为关键。由于其高昂的计算成本，量子化学代码必须利用并行计算，并且必须不断适应快速变化的高性能计算技术。这为将新技术应用到量子化学代码中创造了一个巨大的障碍。我们的项目包括开发一个并行的、高度可重复使用的库，用于量子化学中的高级数值近似。这将是此类技术的第一个统一库，旨在实现高性能，并可由独立研究小组重复使用。PANACHE(化学引擎中的并行数值近似)库将满足这一需求。为了最大限度地发挥其影响，Panache被设计为可供多个量子化学软件包使用。Panache极大地提高了量子计算的速度，使人们更容易深入了解一系列问题，从催化反应机理的研究到改进的有机光电子器件的设计。我们高度跨学科的项目(两名理论化学家和一名计算科学家共同参与)为培养数值方法、高性能计算、量子力学和计算化学领域的研究生和博士后提供了极好的机会。这个项目产生的计算机代码将作为免费提供的开源软件发布，使其能够与任何其他软件包一起使用。将举办关于新软件的研讨会，将这些新工具介绍给其他软件开发人员，并将开发在线培训材料和研究生课程材料，以改进计算科学和量子化学中使用数值方法的教育。该奖项属于持续创新软件基础设施(SI2)征集。

Quantum chemistry can provide highly accurate results for arbitrary molecular systems, making it a vital component in many different disciplines such as materials science, biology, physics, chemical engineering, mechanical engineering, environmental science, geology, and others. It is particularly critical in the rational design of drugs, catalysts, organic electronics, nanostructured materials, and other designed materials. Because of their steep computational costs, quantum chemistry codes must exploit parallel computing and must constantly adapt to rapidly changing high performance computing technologies. This creates a significant barrier for the adoption of new technologies into quantum chemistry codes. Our project involves the development of a parallel, highly reusable library for advanced numerical approximations in quantum chemistry. This will be the first unified library of such techniques, designed for high performance and also reusability by independent research groups. The PANACHE (PArallel Numerical Approximations in CHemistry Engine) library will fill this need. To maximize its impact, PANACHE is being designed to be used by multiple quantum chemistry software packages. PANACHE dramatically speeds up quantum computations, making it much easier to gain insight into a wide array of problems, from studies of reaction mechanisms in catalysis to the design of improved organic photoelectronic devices. Our highly interdisciplinary project (involving two theoretical chemists and one computational scientist as co-PI?s) provides excellent opportunities for training graduate students and postdocs in the areas of numerical methods, high-performance computing, quantum mechanics, and computational chemistry. Computer code resulting from this project will be released as freely-available open-source software, enabling its use with any other software package. Workshops on the new software will be held to introduce these new tools to other software developers, and online training material and graduate course material will be developed to improve education in the use of numerical methods in computational science and quantum chemistry.This award pertains to the Software Infrastructure for Sustained Innovation (SI2) solicitation.