Related papers: Quantum Molecular Charge-Transfer Model for Multi-…
Characterization of the inner-shell decay processes in molecules containing heavy elements is key to understanding x-ray damage of molecules and materials and for medical applications with Auger-electron-emitting radionuclides. The 1s hole…
The capability of generating two intense, femtosecond x-ray pulses with controlled time delay opens the possibility of performing time-resolved experiments for x-ray induced phenomena. We have applied this capability to study the…
Understanding the interaction between metal ions and their aqueous environment is fundamental in many areas of chemistry, biology, and environmental science. In this study, we investigate the electronic structure of hydrated calcium ions,…
We investigate molecular dynamics of multiple ionization in N2 through multiple core-level photoabsorption and subsequent Auger decay processes induced by intense, short X-ray free electron laser pulses. The timing dynamics of the…
In the field of chemistry, where nuclear motion has traditionally been a focal point, we now explore the ultra-rapid electronic motion spanning attoseconds to femtoseconds, demonstrating that it is equally integral and relevant to the…
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…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Understanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. In this study, we investigate the influence of atomic substitution on…
The process of nuclear multifragmentation has been implemented, together with evaporation and fission channels of the disintegration of excited remnants in nucleus-nucleus collisions using percolation theory and the intranuclear cascade…
Fragmentation of highly charged molecular ions or clusters consisting of more than two atoms can proceed in an onestep synchronous manner where all bonds break simultaneously or sequentially by emitting one ion after the other. We separated…
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…
Heavy-ion storage rings have relatively large momentum acceptance which allows for multiple ion species to circulate at the same time. This needs to be considered in radioactive decay measurements of highly charged ions, where atomic charge…
Secondary electron cascades can induce significant ionisation in condensed matter due to electron-atom collisions. This is of interest in the context of diffraction and imaging using X-rays, where radiation damage is the main limiting…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of…
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…
We report the first coupled-cluster study of Auger decay in heavy metals. The zinc atom is used as a case study due to its relevance to the Auger emission properties of the $^{67}$Ga radionuclide. Coupled-cluster theory combined with…
The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…
We develop a new approach to production of the spectator nucleons in the heavy ion collisions. The energy transfer to the spectator system is calculated using the Monte Carlo based on the updated version of our generator of configurations…
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…