Energetics of Transition Metal Molecules

Transition metal physics hosts myriad interesting properties, allowing it to play vital roles in biochemistry, electronics, and energy sciences. This makes understanding the energetic properties of transition metal molecules/compounds important, however, an accurate description of the energetics has remained elusive owing to the complex electronic structures of the d-shell. Even within the formalism of density functional theory (DFT), which provides the most widely used theoretical/computational framework employed in computational condensed matter physics, the description of simple transition metal dimers such as Cr_2, Mn_2, etc remains a “grand challenge”. A first step to addressing this problem would be to identify the sources of errors within DFT, which can be divided into density and functional-driven errors. In this talk, we discuss the roles of these errors in the description of the energetics of transition metal molecules and suggest a possible solution to this “grand challenge”.