Related papers: Real-time ab initio simulation of inelastic electr…
We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the…
Recent advancements in abilities to create and manipulate the electron's transverse wave function within the transmission electron microscope (TEM) and scanning TEM (STEM) have enabled vectorially-resolved electron energy loss (EEL) and…
The mean free paths of low-energy electrons in liquid water are of fundamental importance for modelling radiation damage and many related physico-chemical processes. Neither theoretical predictions nor experimental estimations have so far…
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…
The potential scattering of electrons carrying non--zero quanta of the orbital angular momentum (OAM) is studied in a framework of the generalized Born approximation, developed in our recent paper by Karlovets \textit{et al.}, Phys. Rev. A.…
We propose a novel electron acceleration mechanism, which we call stochastic shock drift acceleration (SSDA), that extends the standard shock drift acceleration (SDA) for low-energy electrons at a quasi-perpendicular shock to include the…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
Differential Faddeev equations in total angular momentum representation are used for the first time to investigate ultra-low energy elastic scattering of a helium atom on a helium dimer. Six potential models of interatomic interaction are…
Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven far from its ground-state. This spurious time-dependence is…
Ab-initio electron - liquid phase xenon fully differential cross-sections for electrons scattering in liquid xenon are developed from a solution of the Dirac-Fock scattering equations, using a recently developed framework [1] which…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
The charging of insulating samples degrades the quality and complicates the interpretation of images in scanning electron microscopy and is important in other applications, such as particle detectors. In this paper we analyze this…
We develop a mathematical framework to analyze electrochemical impedance spectra in terms of a distribution of diffusion times (DDT) for a parallel array of random finite-length Warburg (diffusion) or Gerischer (reaction-diffusion) circuit…
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
The fluctuation-dissipation mechanism underlying non-equilibrium transport in low-energy heavy-ion reactions remains unclear. Although the time-dependent Hartree-Fock (TDHF) method provides a reasonable description of average reaction…
We present a scattering theory description for the inelastic current noise in the presence of electron-vibration interactions. In this description, we specify elastic and inelastic scattering contributions to the shot noise by examining…
The excitation of soft dipole modes in light nuclei via inelastic electron scattering is investigated. I show that, under the proposed conditions of the forthcoming electron-ion colliders, the scattering cross sections have a direct…
For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…