Related papers: Multiplet ligand-field theory using Wannier orbita…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
Construction and classification of 2D superintegrable systems (i.e. systems admitting, in addition to two global integrals of motion guaranteeing the Liouville integrability, the third global and independent one) defined on 2D spaces of…
Although there is no natural internal product for hermitian forms over an algebra with involution of the first kind, we describe how to multiply two $\varepsilon$-hermitian forms to obtain a quadratic form over the base field. This allows…
We demonstrate that the three-dimensional $e_g$ orbital Hubbard model can be generalized to arbitrary dimension $d$, and that the form of the result is determined uniquely by the requirements that (i) the two-fold degeneracy of the $e_g$…
We propose a loop-level generalization of the inverse string theory Kawai-Lewellen-Tye (KLT) kernel: the planar inverse KLT integrand. The integrand is defined constructively via a novel Berends-Giele-like recursion that exposes the inverse…
The theory of almost commuting matrices can be used to quantify topological obstructions to the existence of localized Wannier functions with time-reversal symmetry in systems with time-reversal symmetry and strong spin-orbit coupling. We…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
Surface-adsorbed rare-earth nanostructures are ideal platforms to investigate the interplay between intra-atomic interactions and multi-orbital spin configurations. However, addressing these properties has posed severe experimental and…
It is shown that the spin-fermion model found to be an effective low-energy implementation of the three-band Emery model after Wannier transformation of $p_x$- and $p_y$-orbitals in the oxygen ions subsystem is reduced to the generalized…
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
We examine how the properties of the Kondo insulators change when the symmetry of the underlying crystal field multiplets is taken into account. We employ the Anderson lattice model and consider its low-energy physics. We show that in a…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
The interplay of spin-orbit-coupling and strong electronic correlations is studied for the single-layer and the bilayer compound of the strontium ruthenate Ruddlesden-Popper series by a combination of first-principles band-structure theory…
The nontrivial evolution of Wannier functions (WF) for the occupied bands is a good starting point to understand topological insulator. By modifying the definition of WFs from the eigenstates of the projected position operator to those of…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
By the example of sp^3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp^3d^10,sp^3, and bond orbitals. For isolated…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study…