Final Report: Super Instruction Architecture for Scalable Parallel Computations

[摘要] The most advanced methods for reliable and accurate computation of the electronic structure of molecular and nano systems are the coupled-cluster techniques. These high-accuracy methods help us to understand, for example, how biological enzymes operate and contribute to the design of new organic explosives. The ACES III software provides a modern, high-performance implementation of these methods optimized for high performance parallel computer systems, ranging from small clusters typical in individual research groups, through larger clusters available in campus and regional computer centers, all the way to high-end petascale systems at national labs, including exploiting GPUs if available. This project enhanced the ACESIII software package and used it to study interesting scientific problems.

[发布日期] 2013-12-23 [发布机构] University of Florida

[关键词] Coupled Cluster, Domain Specific Programming Language, Parallel;37 Inorganic, Organic, Physical, And Analytical Chemistry;97 Mathematics And Computing;71 Classical And Quantum Mechanics, General Physics Coupled Cluster, Domain Specific Programming Language, Parallel