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dc.contributor.authorKim, Minho
dc.contributor.authorKim, Won June
dc.contributor.authorGould, Timothy
dc.contributor.authorLee, Eok Kyun
dc.contributor.authorLebegue, Sebastien
dc.contributor.authorKim, Hyungjun
dc.date.accessioned2020-08-31T02:45:32Z
dc.date.available2020-08-31T02:45:32Z
dc.date.issued2020
dc.identifier.issn0002-7863
dc.identifier.doi10.1021/jacs.9b11589
dc.identifier.urihttp://hdl.handle.net/10072/392251
dc.description.abstractMaterials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system, a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofpagefrom2346
dc.relation.ispartofpageto2354
dc.relation.ispartofissue5
dc.relation.ispartofjournalJournal of the American Chemical Society
dc.relation.ispartofvolume142
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchcode34
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysical Sciences
dc.subject.keywordsChemistry, Multidisciplinary
dc.subject.keywordsChemistry
dc.subject.keywordsTOTAL-ENERGY CALCULATIONS
dc.titleuMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationKim, M; Kim, WJ; Gould, T; Lee, EK; Lebegue, S; Kim, H, uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding, Journal of the American Chemical Society, 2020, 142 (5), pp. 2346-2354
dc.date.updated2020-03-10T00:45:59Z
dc.description.versionAccepted Manuscript (AM)
gro.rights.copyrightThis document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of the American Chemical Society, copyright 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/jacs.9b11589
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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