title: Fast and Flexible Coupled Cluster Implementation.
abstract: A new coupled cluster singles and doubles with triples correction, CCSD(T), algorithm is presented. The new algorithm is implemented in object oriented C++, has a low memory footprint, fast execution time, low I/O overhead, and a flexible storage backend with the ability to use either distributed memory or a file system for storage. The algorithm is demonstrated to work well on single workstations, a small cluster, and a high-end Cray computer. With the new implementation, a CCSD(T) calculation with several hundred basis functions and a few dozen occupied orbitals can run in under a day on a single workstation. The algorithm has also been implemented for graphical processing unit (GPU) architecture, giving a modest improvement. Benchmarks are provided for both CPU and GPU hardware.
authors.affiliation: Department of Chemistry, Iowa State University, Spedding Hall, Ames, Iowa 50011-2030, United States.
authors.forename: Andrey
authors.initials: A
authors.lastname: Asadchev
authors.affiliation: Department of Chemistry, Iowa State University, Spedding Hall, Ames, Iowa 50011-2030, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon