Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method Windus, Theresa Gaenko, Alexander Windus, Theresa Sosonkina, Masha Gordon, Mark Gordon, Mark
dc.contributor.department Ames Laboratory 2018-02-17T08:45:39.000 2020-06-29T23:27:03Z 2020-06-29T23:27:03Z Tue Jan 01 00:00:00 UTC 2013 2013-01-01
dc.description.abstract <p>The design and development of scientific software components to provide an interface to the effective fragment potential (EFP) methods are reported. Multiscale modeling of physical and chemical phenomena demands the merging of software packages developed by research groups in significantly different fields. Componentization offers an efficient way to realize new high performance scientific methods by combining the best models available in different software packages without a need for package readaptation after the initial componentization is complete. The EFP method is an efficient electronic structure theory based model potential that is suitable for predictive modeling of intermolecular interactions in large molecular systems, such as liquids, proteins, atmospheric aerosols, and nanoparticles, with an accuracy that is comparable to that of correlated <em>ab initio</em> methods. The developed components make the EFP functionality accessible for any scientific component-aware software package. The performance of the component is demonstrated on a protein interaction model, and its accuracy is compared with results obtained with coupled cluster methods.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Chemical Theory and Computation</em> 9 (2013): 222, doi:<a href="" target="_blank">10.1021/ct300614z</a>. Copyright 2013 American Chemical Society.</p>
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dc.identifier archive/
dc.identifier.articleid 1350
dc.identifier.contextkey 7947265
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_pubs/354
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 23:45:02 UTC 2022
dc.source.bitstream archive/|||Fri Jan 14 23:45:03 UTC 2022
dc.source.uri 10.1021/ct300614z
dc.subject.disciplines Chemistry
dc.subject.disciplines Software Engineering
dc.title Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method
dc.type article
dc.type.genre article
dspace.entity.type Publication
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relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
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