The Super Instruction Architecture

The Super Instruction Architecture,10.1016/B978-0-444-53835-2.00008-0,Annual Reports in Computational Chemistry,Erik Deumens,Victor F. Lotrich,Ajith S

The Super Instruction Architecture  
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The most advanced methods for reliable and accurate computation of the electronic structure of molecular and nano systems are the coupled-cluster techniques. The ACES III software provides a modern, high-performance implementation of these methods optimized for state-of-the-art 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. The basis for the performance of ACES III resides in the underlying super instruction architecture (SIA), which is a framework for parallel programming. This chapter describes the type of use some researchers are making of ACES III. It also discusses the work being carried out to make it easier to use and more capable. One example is the implementation of multi-reference methods. Ongoing work also includes providing an interface to bring the SIA performance to other widely used software packages in computational chemistry. This will enable scientists and engineers to use SIA and ACES III as advanced tools to tackle new challenging problems.
Journal: Annual Reports in Computational Chemistry , vol. 7, pp. 179-191, 2011
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