Publication Date

12-6-2018

Department

Ames Laboratory; Chemistry

Campus Units

Ames Laboratory, Chemistry

OSTI ID+

1487205

Report Number

IS-J 9827

DOI

10.1109/MCSE.2018.2884921

Journal Title

Computing in Science and Engineering

Volume Number

21

Issue Number

2

First Page

48

Last Page

58

Abstract

Within computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges presented by emerging exascale architectures, the decision has been made to rewrite NWChem. Design of the resulting package, NWChemEx, has been driven by exascale computing; however, significant additional design considerations have arisen from the team's involvement with the Molecular Sciences Software Institute (MolSSI). MolSSI is a National Science Foundation initiative focused on establishing coding and data standards for the computational chemistry community. As a result, NWChemEx is built upon a general computational chemistry framework called the simulation development environment (SDE) that is designed with a focus on extensibility and interoperability. The present manuscript describes the modular approach of the SDE and how it has been used to implement the self-consistent field algorithm within NWChemEx.

DOE Contract Number(s)

AC02-07CH11358; AC02-06CH11357; AC02-05CH11231

Language

en

Department of Energy Subject Categories

97 MATHEMATICS AND COMPUTING

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Friday, December 06, 2019

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