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Diese Basen bestehen aus gitterorientierten hermiteschen finiten Elementen sowie aus kernzentrierten gau\u00dfartigen Funktionen, deren Tr\u00e4ger wir allerdings geeignet beschr\u00e4nken. Unter Ausnutzung der Finite-Element-Eigenschaft der Basen erhalten wir d\u00fcnnbesetzte Datenstrukturen. Dies erlaubt uns die Konstruktion effizienter Algorithmen. W\u00e4hrend auf Gau\u00dfbasen beruhende Standard-Codes einen in der Atomanzahl kubisch skalierenden Speicherbedarf besitzen, skaliert er f\u00fcr unsere Implementierung nur quadratisch. Auch die asymptotische Rechenzeitkomplexit\u00e4t ist f\u00fcr fast alle Teilaufgaben bis auf das Eigenproblem g\u00fcnstiger. Das Eigenproblem skaliert allerdings nach wie vor kubisch in der Anzahl der Atome und dominiert damit bei weitem die Rechenzeit. Unsere Implementierung berechnet die Kohn-Sham-Eigenwerte selbst mit einfachen trilinearen Gitterfunktionen relativ genau. F\u00fcr die Genauigkeit der Gesamtenergie ist es aber ausschlaggebend, die Potentiale der Kern-Elektron-Anziehung und des klassischen Anteils der Elektron-Elektron-Absto\u00dfung m\u00f6glichst gut darstellen zu k\u00f6nnen. Dies erreichen wir mit trikubischen Gitterfunktionen. Dadurch erhalten wir gute Genauigkeiten f\u00fcr atomare Energien sowie die Bindungsabst\u00e4nde von diatomaren Molek\u00fclen.","type":"string"},"datatype":"string"},"type":"statement","id":"Q3836604$142CD3EF-4B17-41E7-B1BE-F5080C63A44C","rank":"normal"}]},"sitelinks":{"mardi":{"site":"mardi","title":"Publication:3836604","badges":[],"url":"https://portal.mardi4nfdi.de/wiki/Publication:3836604"}}}}}