Related papers: Wavefunctions of Auger Electrons Emitted from Copp…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Vacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second electron is emitted into the ionization continuum. This…
In a multi-electron atom, an excited electron can decay by emitting a photon. Typically, the leftover electrons are in their ground state. In a radiative Auger process, the leftover electrons are in an excited state and a redshifted photon…
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,…
In quantum dots (QDs) the Auger recombination is a non-radiative scattering process in which the optical transition energy of a charged exciton (trion) is transferred to an additional electron leaving the dot. Electron tunneling from a…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The motion of electrons under homogeneously applied electric fields in low-dimensional systems with non-zero off-diagonal effective mass (ODEM) is studied. The equation describing the time evolution of a probability coefficient of finding…
We discuss the conservation of angular momentum in nuclear time-dependent Hartree-Fock calculations for a numerical representation of wave functions and potentials on a three-dimensional cartesian grid. Free rotation of a deformed nucleus…
Accurate measurements of different transition frequencies between atomic levels of the electronic and hyperfine structure over time are used to investigate temporal variations of the fine structure constant $\alpha$ and the…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
The Quantum Fourier Transform offers an interesting way to perform arithmetic operations on a quantum computer. We review existing Quantum Fourier Transform adders and multipliers and propose some modifications that extend their…
Charge transfer between photoexcited quantum dots and molecular acceptors is one of the key limiting processes in most applications of colloidal nanostructures, most prominently in photovoltaics. An atomistic detailed description of this…
With an eye on plasma walls we investigate, within an effective model for the two active electrons involved in the process, secondary electron emission due to Auger de-excitation of metastable nitrogen $N_2(^3\sigma^+_u)$ molecules at…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
The long time effect of nonlinear perturbation to oscillatory linear systems can be characterized by the averaging method, and we consider first-order averaging for its simplest applicability to high-dimensional problems. Instead of the…
An effective operational approach to quantum mechanics is to focus on the evolution of wave-packets, for which the wave-function can be seen in the semi-classical regime as representing a classical motion dressed with extra degrees of…
Gutzwiller functions are popular variational wavefunctions for correlated electrons in Hubbard models. Following the variational principle, we are interested in the Gutzwiller parameters that minimize e.g. the expectation value of the…
We present the observation of an efficient mechanism for positron sticking to surfaces termed here Auger mediated quantum sticking. In this process the energy associated with the positrons transition from an unbound scattering state to a…
X-ray photoelectron spectroscopy (XPS) and KLL Auger spectra of aqueous KCl solution were measured for the K$^+$ and Cl$^-$ edges. While the XPS spectra of potassium and chloride have similar structures, both exhibiting only weak satellite…