Related papers: Self-consistent calculations for atomic electron c…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-ion interactions, an effective electron-electron interaction…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
High-precision calculations of the energy levels of the superheavy elements E119 and E120+ are presented. Dominating correlation corrections beyond relativistic Hartree-Fock are included to all orders in the Coulomb interaction using the…
Electroweak radiative corrections to muon capture on nuclei are computed and found to be sizable. They enhance the capture rates for hydrogen and helium by 2.8% and 3.0% respectively. As a result, the value of the induced pseudoscalar…
A microscopic thermodynamically consistent approach is applied to compute electron capture (EC) rates and cross sections on nuclei in hot stellar environments. The cross section calculations are based on the Donnelly-Walecka multipole…
Using the relativistic Hartree-Fock approximation, we calculate the rates of atomic ionization by absorption of pseudoscalar particles in the mass range from 10 to $\sim$ 50 keV. We present numerical results for atoms relevant for the…
We present calculation of electron capture cross sections (ECC), in the limit of zero momentum transfer, using the pn QRPA model in stellar matter. Towards this aim we make use of our recently introduced recipe for estimation of nuclear…
Half-lives of beta+ decay and electron capture are studied in some selected superheavy nuclei produced in hot fusion reactions, namely, 290Fl, 293Mc, 294Lv, and 295Ts. The nuclear structure is described microscopically from deformed…
Numerical calculations of the electron self-energy without any expansion in the binding nuclear field are required in order to match the rapidly advancing precision of experimental spectroscopy. For the lightest elements, particularly…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
Calculations of the two-loop electron self-energy for the $n = 1$ and $n = 2$ states of hydrogen-like ions are reported, performed to all orders in the nuclear binding strength parameter $Z\alpha$ (where $Z$ is the nuclear charge number and…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
A thorough understanding of the energy transfer mechanism from the electric field to electrons is of utmost importance for optimization and control of different plasma sources and processes. This mechanism, called electron power absorption,…
We present a novel method for automatic and robust detection of dominant frequency (DF) in the electrogastrogram (EGG). Our new approach combines Fast Fourier Transform (FFT), Welch's method for spectral density estimation, and…
In this work, we developed an automatic convergence procedure for k-points and plane wave cut-off in density functional (DFT) calculations and applied it to more than 30000 materials. The computational framework for automatic convergence…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…
The defect corrections to polarization and dielectric functions of Bloch electrons in quantum wells are first calculated. Following this, we derive the first two moment equations from Boltzmann transport theory and apply them to explore…
We evaluate the feasibility of high-precision coherent elastic neutrino-nucleus scattering measurements exploiting mono-energetic neutrinos produced by electron-capture (EC) decays of intense radioactive sources, such as $^{51}$Cr or…