research-article

Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials

Authors:

Jacek Jakowski,

Steven J. Stuart,

Predrag Krstic,

Dulma Nugawela,

Sophya GarashchukAuthors Info & Claims

XSEDE '12: Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the campus and beyond

Article No.: 36, Pages 1 - 7

https://doi.org/10.1145/2335755.2335832

Published: 16 July 2012 Publication History

Abstract

Carbon materials and nanostructures (fullerenes, nanotubes) are promising building blocks of nanotechnology. Potential applications include optical and electronic devices, sensors, and nano-scale machines. The multiscale character of processes related to fabrication and physics of such materials requires using a combination of different approaches such as (a) classical dynamics, (b) direct Born-Oppenheimer dynamics, (c) quantum dynamics for electrons and (d) quantum dynamics for selected nuclei. We describe our effort on optimization of classical reactive molecular dynamics and density-functional tight binding method, which is a core method in our direct and quantum dynamics studies. We find that optimization is critical for efficient use of high-end machines. Choosing the optimal configuration for the numerical library and compilers can result in four-fold speedup of direct dynamics as compared with default programming environment. The integration algorithm and parallelization approach must also be tailored for the computing environment. The efficacy of possible choices is discussed.

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Cited By

Wang LMazzuca JGarashchuk SJakowski JLathrop SAlameda J(2014)The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular DynamicsProceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment10.1145/2616498.2616503(1-8)Online publication date: 13-Jul-2014
https://dl.acm.org/doi/10.1145/2616498.2616503

Index Terms

Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials

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cover image ACM Other conferences

XSEDE '12: Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the campus and beyond

July 2012

423 pages

ISBN:9781450316026

DOI:10.1145/2335755

General Chair:
Craig Stewart
Indiana University

Copyright © 2012 ACM.

Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]

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Association for Computing Machinery

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Published: 16 July 2012

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XSEDE12

XSEDE12: 2012 eXtreme Science and Engineering Discovery Environment 2012

July 16 - 20, 2012

Illinois, Chicago, USA

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Overall Acceptance Rate 129 of 190 submissions, 68%

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Cited By

Wang LMazzuca JGarashchuk SJakowski JLathrop SAlameda J(2014)The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular DynamicsProceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment10.1145/2616498.2616503(1-8)Online publication date: 13-Jul-2014
https://dl.acm.org/doi/10.1145/2616498.2616503

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