Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always exists even for pathological cases. Among the set of emerging methods, we specifically mention FT-DFT, OO-DFT, RSX-DFT, MC-PDFT, and FLOSIC-DFT, complementing the last generation of existing density functionals, such as local hybrid and double-hybrid expressions.

Orbital Degeneracy Loci II: Gorenstein Orbits

In [3] we introduced orbital degeneracy loci as generalizations of degeneracy loci of morphisms between vector bundles. Orbital degeneracy loci can be constructed from any stable subvariety of a representation of an algebraic group. In this paper we show that their canonical bundles can be conveniently controlled in the case where the affine coordinate ring of the subvariety is Gorenstein. We then study in a systematic way the subvarieties obtained as orbit closures in representations with finitely many orbits, and we determine the canonical bundles of the corresponding orbital degeneracy loci in the Gorenstein cases. Applications are given to the construction of low-dimensional varieties with negative or trivial canonical bundle.