Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2008

Journal or Book Title

Journal of Physics: Conference Series

Volume

125

Issue

1

First Page

1

Last Page

10

DOI

10.1088/1742-6596/125/1/012017

Abstract

Chemists continue to explore the use of very large computations to perform simulations that describe the molecular level physics of critical challenges in science. In this paper, we describe the Dynamical Nucleation Theory Monte Carlo (DNTMC) model - a model for determining molecular scale nucleation rate constants - and its parallel capabilities. The potential for bottlenecks and the challenges to running on future petascale or larger resources are delineated. A 'master-slave' solution is proposed to scale to the petascale and will be developed in the NWChem software. In addition, mathematical and data analysis challenges are described.

Comments

This article is from Journal of Physics: Conference Series 125 (2008): 012017, doi:10.1088/1742-6596/125/1/012017.

Rights

This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Copyright Owner

IOP Publishing

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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