Related papers: Multi-reference quantum chemistry protocol for sim…
We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuum wave function is obtained in a numerically efficient way…
The emission of an Auger electron is the predominant relaxation mechanism of core-vacant states in molecules composed of light nuclei. In this non-radiative decay process, one valence electron fills the core vacancy while a second valence…
We discuss a new strategy to compute partial Auger decay widths with equation-of-motion ionisation-potential coupled-cluster (EOMIP-CCSD) wave functions in the framework of non-Hermitian quantum mechanics, where the decaying character of…
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…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…
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…
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…
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized final states with respect to the system size. In this work, we…
We study the feasibility of meaningful proof-of-principle demonstrations of several quantum repeater protocols with photon (single-photon and photon-pair) sources and atomic-ensemble based quantum memories. We take into account non-unit…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
We devise an ab initio formalism for the quantum dynamics of Auger decay by laser-dressed atoms which are inner-shell ionized by extreme ultraviolet (XUV) light. The optical dressing laser is assumed to be sufficiently weak such that…
Multiple electron processes occur widely in atoms, molecules, clusters, and condensed matters when they are interacting with energetic particles or intense laser fields. In this work, a unified and accurate theoretical formalism is proposed…
Determining the electron neutrino mass by electron capture in $^{163}$Ho relies on an accurate understanding of the differential electron capture nuclear decay rate as a function of the distribution of the total decay energy between the…
The concept of nonlinear quantum-beat pump-probe Auger spectroscopy is introduced by discussing a relatively simple four-level model system. We consider a coherent wave packet involving two low-lying states that was prepared by an…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We report on the application of the recently developed Fano-ADC(2,2) method to compute total and partial Auger decay widths of molecular core-hole states, including explicit evaluation of double Auger decay branching ratios. The method…
We theoretically examine neon atoms in ultrashort and intense x rays from free electron lasers and compare our results with data from experiments conducted at the Linac Coherent Light Source (LCLS). For this purpose, we treat in detail the…
We compute molecular continuum orbitals in the single center expansion scheme. We then employ these orbitals to obtain molecular Auger rates and single-photon ionization cross sections to study the interaction of N2 with Free-Electron-Laser…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…