Related papers: A variational approach for calculating Auger elect…
X-ray photoelectron spectroscopy (XPS) and KLL Auger spectra of aqueous KCl solution were measured for the K$^+$ and Cl$^-$ edges. While the XPS spectra of potassium and chloride have similar structures, both exhibiting only weak satellite…
Precision spectroscopy has been the driving force for progress of our physical understanding and still is a promising tool for the investigation of new physics. Molecules offer transitions which allow tests that are not possible in atomic…
We generalize the invariant imbedding theory of the wave propagation and derive new invariant imbedding equations for the propagation of arbitrary number of coupled waves of any kind in arbitrarily-inhomogeneous stratified media, where the…
A new approach is introduced for calculating the spectral shifts of the most bathochromic pi -> pi* transition of an aromatic chromophore in apolar environments. As an example, perylene in solid and liquid n-alkane matrices was chosen, and…
Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient…
We present a time-dependent computational approach to study Auger electron spectroscopy (AES) beyond the ultra-short core-hole relaxation time approximation and, as a test case, we apply it to the paradigmatic example of a one-dimensional…
We propose a numerical method which embeds the variational non-Gaussian wavefunction approach within exact diagonalization, allowing for efficient treatment of correlated systems with both electron-electron and electron-phonon interactions.…
We consider the problem of how to compute eigenvalues of a self-adjoint operator when a direct application of the Galerkin (finite-section) method is unreliable. The last two decades have seen the development of the so-called quadratic…
A single impurity in the 1D Luttinger model creates a local modification of the charge density analogous to the Friedel oscillations. In this paper, we present an exact solution of the case $g={1\over 2}$ (the equivalent of the Toulouse…
The problem of unambiguously distinguishing among nonorthogonal but linearly independent quantum states can be solved by mapping the set of nonorthogonal quantum states onto a set of orthogonal ones, which can then be distinguished without…
This paper presents a modified iterative approach to solve the variational inequality problem using the double inertial technique in the context of a real Hilbert space. Our iterative technique involves a projection onto a generalized…
We demonstrate that by considering disordered single-particle Hamiltonians (or their random matrix versions) on ultrametric spaces one can generate an interesting class of models exhibiting Anderson metal-insulator transition. We use the…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
This study aims at examination of the lower-order spectral moments in collision-induced absorption (CIA), taking the translational He-Ar band as an example. General quantum corrections for the zeroth and first spectral moments are derived…
We consider the radiation transfer problem in the discrete-ordinate, plane-parallel approach. We introduce two benchmark problems with exact known solutions and show that for strongly non-homogeneous media the homogeneous layers…
The Auger decay is a relevant recombination channel during the first few femtoseconds of molecular targets impinged by attosecond XUV or soft X-ray pulses. Including this mechanism in time--dependent simulations of charge--migration…
This work emphasizes that the transition voltages $V_{t \pm}$ for both bias polarities ($V${\raisebox{1.2ex}{$_{\stackrel{>}{<}}$}0}) should be used to properly determine the energy offset $\varepsilon_{0}$ of the molecular orbital closest…
In two dimensions, we propose and analyze an a posteriori error estimator for the acoustic spectral problem based on the virtual element method in $\H(\div;\Omega)$. Introducing an auxiliary unknown, we use the fact that the primal…
We apply the Hulth\`en-Kohn method suggested by V. D. Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled-channel systems. This…
The ionic Hubbard model is a paradigmatic setup for studying the competition between band and Mott insulating behavior. Within the variationally exact in infinite dimensions Gutzwiller approximation, we derive a compact analytic expression…