Related papers: Quantum Molecular Charge-Transfer Model for Multi-…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We report various many-body theoretical approaches to the nonlinear decay rate and energy loss of charged particles moving in an interacting free electron gas. These include perturbative formulations of the scattering matrix, the…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…
Shell model wave functions have been used to form microscopic g-folding optical potentials with which elastic scattering data from 8He, 10,11C, and 18,20,22O scattering on hydrogen has been analyzed. Those potentials, the effective…
Molecular ions can be held in a chain of laser-cooled atomic ions by sympathetic cooling. This system is ideal for performing high-precision molecular spectroscopy with applications in astrochemistry and fundamental physics. Here we show…
A time-dependent approach for the kinetic energy release (KER) spectrum is developed for a fragmentation of a diatomic molecule after an electronic decay process, e.g. Auger process. It allows one to simulate the time-resolved spectra and…
Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the…
Tremendous advances in laser pump-probe techniques open the door for the observation in real time of ultrafast \textit{electronic} processes. Particularly attractive is the visualization of interatomic processes where one can follow the…
This paper presents a one-dimensional transient drift--diffusion simulator for advanced solar cells, integrating a structure-preserving finite-volume spatial discretization with Scharfetter--Gummel--type fluxes and a high-order, L-stable…
In this paper, we seek to model the deformation of nucleated cells by single diode-laser bar optical stretchers. We employ a recently developed computational model, the Dynamic Ray-Tracing method, to determine the stress distribution…
The Coulomb explosion is a process that occurs following the formation of multiple charges during Auger cascades, leading to the destruction of solid-state and molecular structures. For unstable multi-charged ions produced at Auger…
We present a study of multiphoton dissociative ionization from molecules. By solving the time-dependent Schr\"{o}dinger equation for H$_2^+$ and projecting the solution onto double continuum scattering states, we observe the correlated…
Ultrafast charge transfer (CT) processes redistribute electronic charge within and between molecular units and play a central role in many physical, chemical, and biological phenomena. However, the microscopic pathways of multiple CT…
This paper focuses on the derivation and simulation of mathematical models describing new plasma fraction in blood for patients undergoing simultaneous extracorporeal membrane oxygenation and therapeutic plasma exchange. Models for plasma…
The interaction between cracks, as well as their propagation, in single-crystal aluminum is investigated at the atomic scale using the molecular dynamics method and the modified embedded atom method. The results demonstrated that the crack…
Irradiation-driven fragmentation and chemical transformations of organometallic molecules play a central role in nanofabrication techniques based on the use of focused charged-particle beams. In this paper, the electron irradiation-induced…
Low-energy inelastic collisions with neutral hydrogen atoms are important processes in stellar atmospheres, and a persistent source of uncertainty in non-LTE modelling of stellar spectra. We have calculated and studied excitation and charge…