Related papers: A variational approach for calculating Auger elect…
We present a new method for the approximate solution of the strongly coupled, nonlinear stress-diffusion problem that appears when modeling hydrogen transport in metals. The most salient feature of the proposed approximation is that it is…
Supercell method is used to study the relaxation and screening effects during the Auger transition in metals. In order to make the interaction between the core-holes sited at different atoms negligible, the real metal is simulated by…
We propose a computationally simple model of Auger and APECS line shapes from open-band solids. Part of the intensity comes from the decay of unscreened core-holes and is obtained by the two-body Green's function $G^{(2)}_{\omega}$, as in…
CVV Auger electron spectra are calculated for a multi-band Hubbard model including correlations among the valence electrons as well as correlations between core and valence electrons. The interest is focused on the ferromagnetic…
An elaborate least-squares variational technique is proposed for obtaining improved continuum wavefunctions of Auger electrons emitted from arbitrary systems the electronic structures of which are determined via one of the computer codes…
Besides perturbation theory, which requires, of course, the knowledge of the exact unperturbed solution, variational techniques represent the main tool for any investigation of the eigenvalue problem of some semibounded operator H in…
We model Auger spectra using second-order M\o ller-Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 energy of the core-hole state into contributions from specific…
We have derived a variational principle that defines the nonequilibrium steady-state transport across a correlated impurity mimicking, e.g., a quantum dot coupled to biased leads. This variational principle has been specialized to a…
We consider transitions of electron holes (vacancies in otherwise filled shells of atomic systems) in multiply-charged ions that, due to level-crossing of the holes, have frequencies within the range of optical atomic clocks. Strong E1…
We calculate Auger spectra given by the two-hole Green's function from orbitally degenerate Hubbard-like models as a function of correlation strength and band filling. The resulting spectra are qualitatively different from those obtained…
We propose a variational perturbation method based on the observation that eigenvalues of each parity sector of both the anharmonic and double-well oscillators are approximately equi-distanced. The generalized deformed algebra satisfied by…
Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of…
The two-channel Anderson impurity model serves as a prototype for describing heavy-fermion materials with a possible mixed-valent regime with both quadrupolar and magnetic character. We report on the low-energy physics of the model, using a…
A new two-pole approximation, which allows to describe the transition from an insulating state to a metallic one at increase of bandwidth, and also the observable in some compounds transition from a metalic state to an insulating one with…
We develop a computational approach for calculating the optical conductivity in the augmented plane wave basis set of Wien2K and apply it for thoroughly comparing the full dipole matrix element calculation and the Peierls approximation. The…
In this contribution we present a protocol to evaluate partial and total Auger decay rates combining the restricted active space self-consistent field electronic structure method for the bound part of the spectrum and numerically obtained…
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of restricted active space self-consistent field method. The proposed approach…
Based on a semi-empirical generalized Anderson-Newns model we construct a pseudo-particle description for electron emission due to de-excitation of metastable molecules at surfaces. The pseudo-particle approach allows us to treat resonant…
We develop a non-Gaussian variational approach that enables us to study both equilibrium and far-from-equilibrium physics of the two-dimensional Fermi polaron. This method provides an unbiased analysis of the polaron-to-molecule phase…
We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multi-orbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary…