How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, EmanueleEmanueleBosoniBeal, LouisLouisBealBercx, MarnikMarnikBercxBlaha, PeterPeterBlahaBluegel, StefanStefanBluegelBroeder, JensJensBroederCallsen, MartinMartinCallsenCottenier, StefaanStefaanCottenierDegomme, AugustinAugustinDegommeDikan, VladimirVladimirDikanEimre, KristjanKristjanEimreFlage-Larsen, EspenEspenFlage-LarsenFornari, MarcoMarcoFornariGarcia, AlbertoAlbertoGarciaGenovese, LuigiLuigiGenoveseGiantomassi, MatteoMatteoGiantomassiHuber, Sebastiaan P.Sebastiaan P.HuberJanssen, HenningHenningJanssenKastlunger, GeorgGeorgKastlungerKrack, MatthiasMatthiasKrackKresse, GeorgGeorgKresseKuehne, Thomas D.Thomas D.KuehneLejaeghere, KurtKurtLejaeghereMadsen, Georg K. H.Georg K. H.MadsenMarsman, MartijnMartijnMarsmanMarzari, NicolaNicolaMarzariMichalicek, GregorGregorMichalicekMirhosseini, HosseinHosseinMirhosseiniMueller, Tiziano M. A.Tiziano M. A.MuellerPetretto, GuidoGuidoPetrettoPickard, Chris J.Chris J.PickardPonce, SamuelSamuelPonceRignanese, Gian-MarcoGian-MarcoRignaneseRubel, OlegOlegRubelRuh, ThomasThomasRuhSluydts, MichaelMichaelSluydtsVanpoucke, Danny E. P.Danny E. P.VanpouckeVijay, SudarshanSudarshanVijayWolloch, MichaelMichaelWollochWortmann, DanielDanielWortmannYakutovich, Aliaksandr V.Aliaksandr V.YakutovichYu, JusongJusongYuZadoks, AustinAustinZadoksZhu, BonanBonanZhuPizzi, GiovanniGiovanniPizzi2024-02-082023-11-282024-01-082024-02-0820242522-5820WOS:001103174800001https://imec-publications.be/handle/20.500.12860/43194How to verify the precision of density-functional-theory implementations via reproducible and universal workflowsJournal article review10.1038/s42254-023-00655-3WOS:001103174800001EXTENDING HIRSHFELD-IPSEUDOPOTENTIALSINTERFACELIBRARYABINITENERGYTABLEBULK