Blum, VolkerVolkerBlumAsahi, RyojiRyojiAsahiAutschbach, JochenJochenAutschbachBannwarth, ChristophChristophBannwarthBihlmayer, GustavGustavBihlmayerBluegel, StefanStefanBluegelBurns, Lori A.Lori A.BurnsCrawford, T. DanielT. DanielCrawfordDawson, WilliamWilliamDawsonde Jong, Wibe AlbertWibe Albertde JongDraxl, ClaudiaClaudiaDraxlFilippi, ClaudiaClaudiaFilippiGenovese, LuigiLuigiGenoveseGiannozzi, PaoloPaoloGiannozziGovind, NiranjanNiranjanGovindHammes-Schiffer, SharonSharonHammes-SchifferHammond, Jeff R.Jeff R.HammondHourahine, BenjaminBenjaminHourahineJain, AnubhavAnubhavJainKanai, YosukeYosukeKanaiKent, Paul R. C.Paul R. C.KentLarsen, Ask HjorthAsk HjorthLarsenLehtola, SusiSusiLehtolaLi, XiaosongXiaosongLiLindh, RolandRolandLindhMaeda, SatoshiSatoshiMaedaMakri, NancyNancyMakriMoussa, JonathanJonathanMoussaNakajima, TakahitoTakahitoNakajimaNash, Jessica A.Jessica A.NashOliveira, Micael J. T.Micael J. T.OliveiraPatel, Pansy D.Pansy D.PatelPizzi, GiovanniGiovanniPizziPourtois, GeoffreyGeoffreyPourtoisPritchard, Benjamin P.Benjamin P.PritchardRabani, EranEranRabaniReiher, MarkusMarkusReiherReining, LuciaLuciaReiningRen, XinguoXinguoRenRossi, MarianaMarianaRossiSchlegel, H. BernhardH. BernhardSchlegelSeriani, NicolaNicolaSerianiSlipchenko, Lyudmila V.Lyudmila V.SlipchenkoThom, AlexanderAlexanderThomValeev, Edward F.Edward F.ValeevVan Troeye, BenoitBenoitVan TroeyeVisscher, LucasLucasVisscherVlcek, VojtechVojtechVlcekWerner, Hans-JoachimHans-JoachimWernerWilliams-Young, David B.David B.Williams-YoungWindus, Theresa L.Theresa L.Windus2025-08-072025-01-112025-08-0720242516-1075WOS:001374683700001https://imec-publications.be/handle/20.500.12860/45071Journal article10.1088/2516-1075/ad48ecWOS:001374683700001DENSITY-FUNCTIONAL THEORYMOLECULAR-DYNAMICSGREENS-FUNCTIONCOMPUTATIONAL CHEMISTRYMATERIALS SCIENCEGROUND-STATEHARTREE-FOCKQUANTUMEXCHANGEENERGY