ITR Development of Parallel Coupled Cluster Methods

Iowa State University, Ames IA

Investigators

Abstract

Mark Gordon, Ricky Kendall, and Mike Schmidt of Iowa State University and Piotr Piecuch of Michigan State University are supported by the Chemistry Division through the Information Technology Research Program to parallelize ab initio electronic structure methods, specifically coupled cluster theory and improvements upon it. Coupled cluster theory is a computationally expensive methodology but it is regarded as the most accurate means for solving the many-electron Schroedinger equation. Therefore, developing a highly scalable code for implementation on massively parallel architectures will have broad impact. The accurate predictions of energetics and chemical properties from this level of theory are used in all areas of chemistry. The theoretical methods developed here will find general applicability in modeling a wide range of phenomena, including organic, biological, and materials chemistry, as well as many areas of physics and engineering. In addition, new paradigms will be developed as templates for parallelizing other complex codes in the physical sciences. The resulting computational tools will be freely distributed to researchers worldwide in academia, government labs, and industry.