Fast and Flexible Coupled Cluster Implementation

Thumbnail Image
Supplemental Files
Date
2013-07-01
Authors
Asadchev, Andrey
Gordon, Mark
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Research Projects
Organizational Units
Organizational Unit
Journal Issue
Is Version Of
Versions
Series
Department
Chemistry
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.

Comments

Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 9 (2013): 3385, doi:10.1021/ct400054m. Copyright 2013 American Chemical Society.

Description
Keywords
Citation
DOI
Subject Categories
Copyright
Tue Jan 01 00:00:00 UTC 2013
Collections