Better Chemistry Computing

Using Common Component Architecture to improve both the efficiency and availability of computational chemistry software

Mark S. Gordon
Ames Laboratory

This is a tightly coupled project with the “out-of-phase” SciDAC Basic Energy Sciences Project, “Advancing Multi-Reference Methods in Electronic Structure Theory” (PI: Mark S. Gordon).

The development of emerging technologies such as molecular computing, nanotechnology, and next-generation catalysts will continue to place increasing demands on chemical simulation software, requiring more capabilities and more sophisticated simulation environments. Such software will be too complex for a single group, or even a single discipline, to develop independently. Coupling multiple physical models in one domain and coupling simulations across multiple time and length scales will become the norm rather than the exception. These simulations will also run on more complicated and diverse hardware platforms, potentially with hundreds or thousands of processors and performance exceeding one petaflop/s. This evolution will transform the way chemists must think about scientific problems, models and algorithms, software lifecycle and the use of computational resources.
Advances in chemical science require adoption of new approaches for large-scale collaborative development and a flexible, community-based architecture. This project will employ the infrastructure of the Common Component Architecture to develop interfaces among three of the most important computational chemistry codes in the world: General Atomic and Molecular Electronic Structure System (GAMESS), the Massively Parallel Quantum Chemistry program (MPQC), and Northwest Chem (NWChem).

Advances in materials and chemistry are often critical to progress in all three mission areas. For example, chemistry research leads to the development of such advances as efficient combustion systems with reduced emissions of pollutants; new solar photoconversion processes; improved catalysts for clean and efficient production of fuels and chemicals; and better separations and analytical methods for applications in energy processes, environmental remediation, and waste management. Computational chemistry has become a vital element in the chemist’s toolbox, an equal partner with spectroscopy and other experimental analysis tools. As the available computational methods increase in accuracy and breadth of capability, it becomes increasingly important to concurrently improve both the efficiency of the computations and the availability of the computational chemistry software, so that this essential tool is accessible to the broadest possible community and applicable to the widest possible set of problems. This project is focused on developing a computational chemistry framework that will allow scientists to collaboratively develop software to enable solutions to DOE challenges.
To be relevant to chemical research or design, simulations must reliably meet specific criteria for both the precision of predictions, reliability, and their speed of execution. This project is expected to advance each of those areas.

Science Application: Materials Science and Chemistry

Project Title: Chemistry Framework using Common Component Architecture

Principal Investigator: Mark S. Gordon
Affiliation: Ames Laboratory

Participating Institutions and Co-Investigators:
Ames Laboratory - Masha Sosonkina
Iowa State University and Ames Laboratory - Theresa L. Windus
Sandia National Laboratories - Curtis L. Janssen, Joseph P. Kenny

Funding Partners: U.S. Department of Energy - Office of Science, Advanced Scientific Computing Research.

Budget and Duration: Approximately $0.5 million per year for three years 1

Other SciDAC Materials Science & Chemistry efforts



1Subject to acceptable progress review and the availability of appropriated funds

 


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