A search for a DFT functional for actinide compounds
Artem Mitrofanov, Nikolai Andreadi, Vadim Korolev, Stepan N. Kalmykov
Abstract
Actinide chemistry often lies beyond the applicability domain of the majority of modern theoretical tools due to high computational costs, relativistic effects, or just the absence of actinide data for semiempirical method fitting. On the other hand, radioactivity pushes the usage of computational methods instead of experimental ones. Here, we would like to present a novel relPBE functional as an actinide-fitted version of the PBE0 functional.
Topics & Concepts
ActinideDensity functional theoryDomain (mathematical analysis)Computer scienceComputational chemistryChemistryPhysicsMathematicsNuclear physicsMathematical analysisRadioactive element chemistry and processingRare-earth and actinide compoundsInorganic Chemistry and Materials