Collaborative Research: SI2-SSI: Developments in High Performance Electronic Structure Theory

本项目侧重于将新开发的数值方法和软件工程方法应用于生物、化学、材料科学与工程、物理、化学和机械工程以及许多其他科学与工程领域广泛使用的计算机代码中。GAMESS（通用原子和分子电子结构系统）是最广泛使用的高度可扩展的计算化学程序，在全球拥有超过10万用户。NWChem同样是一个非常流行的计算化学代码，MPQC（大规模并行量子化学）和AIMS（从头算多重生成）也是如此。所有这些代码都是通过Web免费分发的。虽然这些代码都是由计算化学家开发的，但它们影响了科学和工程领域的众多学科。新的软件是高度可扩展的，因此能够研究基本的关键问题，包括液体的结构（其中包括水），大气气溶胶的形成，多相催化，光化学和光生物学。此外，新软件的实现是为了利用新的硬件，如图形处理单元（GPU）。三位主要研究人员（戈登、马丁内斯、温杜斯）在这方面处于世界领先地位。所有的新发展都将被纳入化学和计算机科学的研究生和本科生课程。此外，可下载的模块被放置在一个可访问的网站上。研究结果将在国家会议上报告，如由美国化学学会、IEEE和材料研究学会组织的会议。这些演示的视频被放在网络上，这样不能参加会议的研究人员和教育工作者就可以访问这个项目的结果。该网站还包含了一系列经验教训，以帮助后续的研究人员。该奖项与持续创新软件基础设施（SI2）招标有关。其资金来源包括化学部（MPS/CHE）、数学和物理科学局（MPS）多学科活动办公室（OMA）、网络基础设施办公室（OCI）、民用、机械和制造创新部（ENG/CMMI）和材料研究部（MPS/DMR）。

This project focuses on implementing newly developed numerical methods and software engineering approaches into widely used computer codes used in biology, chemistry, materials science and engineering, physics, chemical and mechanical engineering and many other science and engineering fields. GAMESS (General Atomic and Molecular Electronic Structure System) is the most broadly used highly scalable computational chemistry program with more than 100,000 users worldwide. NWChem is likewise a very popular computational chemistry code, as are MPQC (Massively Parallel Quantum Chemistry) and AIMS (Ab Initio Multiple Spawning). All of these codes are distributed at no cost via the Web. While these codes have all been developed by computational chemists, they impact a multitude of disciplines in science and engineering. The new software is highly scalable, thereby enabling the study of fundamentally critical problems, including the structure of liquids (water among them), the formation of atmosrpheric aerosols, heterogeneous catalysis, and photochemistry and photobiology. In addition, the new software is implemented so as to take advantage of new hardware such as the graphical processing units (GPU). Three of the principal investigators (Gordon, Martinez, Windus) are among the world leaders in such developments.All of the new developments are to be incorporated into both graduate and undergraduate courses in both chemistry and computer science. In addition, downloadable modules are placed on an accessible web site. The results of the research are to be reported at national meetings, such as those organized by the American Chemical Society, IEEE, and the Materials Research Society. Videos of these presentation are placed on the Web, so that researchers and educators who are unable to attend the meetings can access the results of this project. The Web site contains also a set of lessons learned to aid subsequent researchers.This award pertains to the Software Infrastructure for Sustained Innovation (SI2) solicitation. Its funding sources include the Division of Chemistry (MPS/CHE), the Office of Multidisciplinary Activities (OMA) of the Directorate of Mathematical and Physical Sciences (MPS), the Office of Cyberinfrastructure (OCI), the Division of Civil, Mechanical and Manufacturing Innovation (ENG/CMMI), and the Division of Materials Research (MPS/DMR).