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Title: Final Report: Super Instruction Architecture for Scalable Parallel Computations

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.
Authors:
 [1] ;  [1] ;  [1]
  1. University of Florida
Publication Date:
OSTI Identifier:
1111412
Report Number(s):
DOE_UF_02565
DE-FG02-09ER25913
DOE Contract Number:
SC0002565
Resource Type:
Technical Report
Research Org:
University of Florida
Sponsoring Org:
USDOE; USDOE SC Office of Advanced Scientific Computing Research (SC-21); USDOE SC Office of Basic Energy Sciences (SC-22)
Contributing Orgs:
University of Florida
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS coupled cluster, domain specific programming language, parallel