Publication:

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Date

2024
Journal article
https://doi.org/10.1088/2516-1075/ad48ec
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dc.contributor.authorBlum, Volker
dc.contributor.authorAsahi, Ryoji
dc.contributor.authorAutschbach, Jochen
dc.contributor.authorBannwarth, Christoph
dc.contributor.authorBihlmayer, Gustav
dc.contributor.authorBluegel, Stefan
dc.contributor.authorBurns, Lori A.
dc.contributor.authorCrawford, T. Daniel
dc.contributor.authorDawson, William
dc.contributor.authorde Jong, Wibe Albert
dc.contributor.authorDraxl, Claudia
dc.contributor.authorFilippi, Claudia
dc.contributor.authorGenovese, Luigi
dc.contributor.authorGiannozzi, Paolo
dc.contributor.authorGovind, Niranjan
dc.contributor.authorHammes-Schiffer, Sharon
dc.contributor.authorHammond, Jeff R.
dc.contributor.authorHourahine, Benjamin
dc.contributor.authorJain, Anubhav
dc.contributor.authorKanai, Yosuke
dc.contributor.imecauthorPourtois, Geoffrey
dc.contributor.imecauthorVan Troeye, Benoit
dc.contributor.orcidimecPourtois, Geoffrey::0000-0003-2597-8534
dc.contributor.orcidimecVan Troeye, Benoit::0000-0003-2073-1188
dc.date.accessioned2025-08-07T15:11:57Z
dc.date.available2025-01-11T17:18:36Z
dc.date.available2025-08-07T15:11:57Z
dc.date.issued2024
dc.description.wosFundingTextThe authors would like to thank Michiel J van Setten, Kiroubanand Sankaran, Sergiu Clima for their contributions and the Imec Industrial Affiliation Program (IIAP) for funding. The work was also partially supported by the JSPS Grant-in-Aid for Transformative Research Areas (A) (21H05560 and 23H04105).
dc.identifier.doi10.1088/2516-1075/ad48ec
dc.identifier.issn2516-1075
dc.identifier.urihttps://imec-publications.be/handle/20.500.12860/45071
dc.publisherIOP Publishing Ltd
dc.source.beginpageArt. 042501
dc.source.endpageN/A
dc.source.issue4
dc.source.journalELECTRONIC STRUCTURE
dc.source.numberofpages60
dc.source.volume6
dc.subject.keywordsDENSITY-FUNCTIONAL THEORY
dc.subject.keywordsMOLECULAR-DYNAMICS
dc.subject.keywordsGREENS-FUNCTION
dc.subject.keywordsCOMPUTATIONAL CHEMISTRY
dc.subject.keywordsMATERIALS SCIENCE
dc.subject.keywordsGROUND-STATE
dc.subject.keywordsHARTREE-FOCK
dc.subject.keywordsQUANTUM
dc.subject.keywordsEXCHANGE
dc.subject.keywordsENERGY
dc.title

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

dc.typeJournal article
dspace.entity.typePublication
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