We carry out a detailed study of the role electronic interaction on $p$ oxygen orbitals in Mott insulator oxide (${\mathrm{UO}}_{2}$) and charge transfer (${\mathrm{TiO}}_{2}$). First, we calculate values effective interactions ${U}_{ff}, {U}_{pp}$, ${U}_{fp}$ ${\mathrm{UO}}_{2}$ ${U}_{dd}, ${U}_{dp}$ ${\mathrm{TiO}}_{2}$. Second, analyze ${U}_{pp}$ spectral structural properties. Finally, show...

With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as ideal prototype material to expand our understanding of topological electronic structures. In particular, two-dimensional thin films have attracted a growing interest due potential applications in transistors spintronics. This calls for effective physical mode...

Correlation effects within the GW approximation have been incorporated into the Keldysh nonequilibrium transport formalism. We show that GW describes the Kondo effect and the zero-temperature transport properties of the Anderson model fairly well. Combining the GW scheme with density functional theory and a Wannier function basis set, we illustrate the impact of correlations by computing the I-...

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs possess improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the mini...

We have computed first-principles occupied Wannier-like functions within an unprecedented spatial range in a realistic model of amorphous Si containing 4096 atoms. To avoid the computation of eigenstates we applied the O(N) Fermi-operator expansion method. The functions decay exponentially in space in a fashion similar to the best-localized occupied Wannier states in crystalline silicon. While ...

This note extends the results of Frank, Jordán, and Szigeti [1] on parity constrained orientations with connectivity requirements. Given a hypergraph H, a non-negative intersecting supermodular set function p, and a preferred in-degree parity for every node, a formula is given on the minimum number of nodes with wrong in-degree parity in an orientation of H covering p. It is shown that the mini...

A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being the first application of our approach to one-dimensional systems, this work also demonstrates its applicability to covalent systems. Both minimal as well as ...

in this paper, we first introduce the notion of $c$-affine functions for $c> 0$.then we deal with some properties of strongly convex functions in real inner product spaces by using a quadratic support function at each point which is $c$-affine. moreover, a hyers–-ulam stability result for strongly convex functions is shown.