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

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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).