Collaborative Research: A Scientific Software Innovation Institute for Computational Chemistry and Materials Modeling (S2I2C2M2)

计算化学是计算科学的支柱之一，因此它的影响远远超出了化学，涉及生物分子和聚合物物理、材料科学和凝聚态物理。在其漫长的历史中，可以追溯到半个多世纪以来计算的黎明，计算化学作为科学发现中实验的完全合作伙伴，已经取得了当之无愧的地位，产生了如此高精度的模拟，以至于它对各种分子性质的预测可以被认为是“计算实验”，往往比许多化学性质的实验室测量更可靠。计算化学的历史赋予该领域不仅有丰富的经验，而且还有各种各样和复杂的代码栈的遗产。许多分子动力学和量子化学程序涉及数十万甚至一百万行各种语言的手写代码，包括Fortran-77、Fortran-90、C和C。虽然这种复杂性是由于这些程序旨在解决的复杂问题自然产生的，但它也对软件在不断变化的高性能计算硬件上的长期可持续性和扩展构成了一个关键障碍。S2I2C2M2的目标将是克服这些算法和文化的障碍，并改变计算化学软件开发的根本性质。在为期一年的概念化阶段，S2I2C2M2将汇集一个由计算化学家、计算机科学家、应用数学家和计算机工程师组成的跨学科团队，以解决软件复杂性和教育的基本问题。三个工作组将专注于可移植并行基础设施、通用张量代数算法以及信息交换和代码互操作性协议的关键领域。此外，S2I2C2M2团队的专家将参加计算化学软件开发的首届暑期班。

Computational chemistry is one of the pillars of computational science, and thus its impact reaches well beyond chemistry into biomolecular and polymer physics, materials science, and condensed-matter physics. Over its long history, which stretches back more than half a century to the dawn of computation, computational chemistry has achieved a much-deserved status as a full partner with experiment in scientific discovery, yielding simulations of such high accuracy that its predictions of a variety of molecular properties may be considered "computational experiments," often with greater reliability than laboratory measurements for many chemical properties.The history of computational chemistry endows the field not only with great experience, but also with a legacy of diverse and complex code stacks. Many molecular dynamics and quantum chemistry programs involve hundreds of thousands to even a million lines of hand-written code in a variety of languages, including Fortran-77, Fortran-90, C, and C++. While this complexity has arisen naturally from the intricacy of the problems these programs were designed to solve, it also presents a crucial obstacle to the long-term sustainability and extension of the software on ever-changing high-performance computing hardware.The goal of the S2I2C2M2 will be to overcome these obstacles of both algorithms and culture and change the fundamental nature of computational chemistry software development. In the year-long Conceptualization Phase, S2I2C2M2 will bring together an interdisciplinary team of computational chemists, computer scientists, applied mathematicians, and computer engineers to attack the fundamental problems of software complexity and education. Three working groups will focus on the key areas of portable parallel infrastructure, general-purpose tensor algebra algorithms, and protocols for information exchange and code interoperability. In addition, experts from the S2I2C2M2 team will participate in an inaugural summer school on software development for computational chemistry.