This Title All WIREs
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 25.113

Software design of ACES III with the super instruction architecture

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract The Advanced Concepts in Electronic Structure (ACES) III software is a completely rewritten implementation for parallel computer architectures of the most used capabilities in ACES II, including the calculation of the electronic structure of molecular ground states and excited states, and determination of molecular geometries and of vibrational frequencies using many‐body and coupled cluster methods. To achieve good performance on modern parallel systems while simultaneously offering a software development environment that allows rapid implementation of new methods and algorithms, ACES III was written using a new software infrastructure, the super instruction architecture comprising a domain‐specific language, super instruction assembly language (SIAL), and a sophisticated runtime environment, super instruction processor (SIP). The architecture of ACES III is described as well as the inner workings of SIAL and SIP. The execution performance of ACES III and the productivity of programming in SIAL are discussed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 895–901 DOI:10.1002/wcms.77 This article is categorized under: Software > Quantum Chemistry

Related Articles

From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

Browse by Topic

Software > Quantum Chemistry

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts