Related papers: Multi-reference protocol for (auto)ionization spec…
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…
We present a new extension of the UKRmol electron-molecule scattering code suite, which allows one to compute ab initio photoionization and photorecombination amplitudes for complex molecules, resolved both on the molecular alignment…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We perform numerical simulations for photoionization of the argon atom when exposed to a combined field of an infrared laser (abbreviated IR) and its 13th harmonic (H13) by solving the Time-Dependent Schr\"odinger Equation (TDSE)], noting…
In this work we outline a general method for calculating Auger spectra in molecules, which accounts for the underlying symmetry of the system. This theory starts from Fano's formulation of the interaction between discrete and continuum…
We present a method for accurately computing transition probabilities in one-dimensional photoionization problems. Our approach involves solving the time-dependent Schr\"odinger equation and projecting its solution onto scattering states…
A unitary model describing the electronic transitions in an atom subject to a strong high frequency laser pulse is proposed. The model fully accounts for the initial state coupling with the continuum spectrum. Continuum-continuum as well as…
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
In molecular physics, it is often necessary to average over the orientation of molecules when calculating observables, in particular when modelling experiments in the liquid or gas phase. Evaluated in terms of Euler angles, this is closely…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We report on a combined experimental and theoretical study of XUV ionization of atomic argon in the presence of a near-infrared laser field. The resulting energy- and angle- resolved photoemission spectra have been described in the…
We present a theoretical method for calculating multiphoton ionization amplitudes and cross sections of few-electron atoms. The present approach is based on an extraction of partial wave amplitudes from a scattering wave function, which is…
Recently, the Asymptotic Iteration Method (AIM) was used to calculate the energy spectrum for a short rang three parameter central potential which was introduced by H. Bahlouli and A. D. Alhaidari. The S-orbital wave solution of the…
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…
The average-atom model is applied to study Thomson scattering of x-rays from warm-dense matter with emphasis on scattering by bound electrons. Parameters needed to evaluate the dynamic structure function (chemical potential, average ionic…
By analyzing ``exact'' theoretical results from solving the time-dependent Schr\"odinger equation of atoms in few-cycle laser pulses, we established the general conclusion that differential elastic scattering and photo-recombination cross…
The article discusses the correctness of the assumption about the similarity of molecular continuum electron functions with wave functions in electron-atom scattering. The elastic scattering of slow particles by pair of non-overlapping…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
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…