Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations

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dc.contributor.authorBennett, Joseph
dc.date.accessioned2026-02-03T18:15:18Z
dc.date.issued2012-01-01
dc.description.abstractThe development of strategies for the integration of crystallographic database searching with first-principles density functional methods for the discovery and design of novel functional materials is discussed. Qualitative guidelines for the design of norm-conserving designed nonlocal pseudopotentials developed for high-throughput searches are also discussed, as are the preliminary results of four underdeveloped families of functional materials.
dc.description.sponsorshipThis work was supported by ONR grants N00014-09-1-0300 and MURI ARO Grant W911NF-07-1-0410. We thank V. R. Cooper, P. K. Davies, C. J. Fennie, K. F. Garrity, I. Grinberg, S. P. Halasyamani, D. R. Hamann, S. Lewis, S. E. Mason, K. M. Rabe, A. M. Rappe, A. Roy, J. F. Scott, R. Seshadri, D. Stewart, D. Vanderbilt, E. J. Walter, and Q. Zhou for useful discussions.
dc.description.urihttps://www.sciencedirect.com/science/article/pii/S1875389212013168
dc.format.extent10 pages
dc.genrejournal articles
dc.identifierdoi:10.13016/m2nhl9-uqyr
dc.identifier.citationBennett, Joseph W. “Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations.” Physics Procedia, Proceedings of the 25th Workshop on Computer Simulation Studies in Condensed Matter Physics, vol. 34 (January 2012): 14–23. https://doi.org/10.1016/j.phpro.2012.05.003.
dc.identifier.urihttps://doi.org/10.1016/j.phpro.2012.05.003
dc.identifier.urihttp://hdl.handle.net/11603/41730
dc.language.isoen
dc.publisherElsevier
dc.relation.isAvailableAtThe University of Maryland, Baltimore County (UMBC)
dc.relation.ispartofUMBC Chemistry & Biochemistry Department
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Unported
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/3.0/deed.en
dc.subjectUMBC High Performance Computing Facility (HPCF)
dc.subjectFirst-Principles Calculations
dc.subjectDatabase Searching
dc.subjectOpen-Source Codes
dc.subjectPseudopotential Design
dc.titleDiscovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations
dc.typeText
dcterms.creatorhttps://orcid.org/0000-0002-7971-4772

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