Related papers: The wavefunction reconstruction effects in calcula…
The creation of point defects in the crystal lattices of various semiconductors by subthreshold events has been reported on by a number of groups. These observations have been made in great detail using sensitive electrical techniques but…
Fully self-consistent hybrid MHD/particle simulations reveal strong energetic particle modifications to sub-cyclotron global Alfv\'{e}n eigenmodes (GAE) in low-aspect ratio, NSTX-like conditions. Key parameters defining the fast ion…
Many computational models have been developed to predict the rates of atomic displacements in two-dimensional (2D) materials under electron beam irradiation. However, these models often drastically underestimate the displacement rates in 2D…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
Exchange interactions among defects in semiconductors are commonly treated within effective-mass theory using a scaled hydrogenic wave-function. However such a wave-function is only applicable to shallow impurities; here we present a simple…
Direct detection experiments utilizing electronic excitations are spearheading the search for light, sub-GeV, dark matter (DM). It is thus crucial to have accurate predictions for any DM-electron interaction rate in this regime. EXCEED-DM…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory.…
A number of direct detection experiments are searching for electron excitations created by scattering of sub-GeV dark matter. We present an alternate formulation of dark matter-electron scattering in terms of the dielectric response of a…
Energies, transition rates, and electron electric dipole moment (EDM) enhancement factors are calculated for low-lying states of Ce IV and Pr V using relativistic many-body perturbation theory. This study is related to recent investigations…
We estimate the leading order amplitudes for exclusive photon and meson electroproduction reactions at large Q^2 in the valence region in terms of skewed quark distributions. As experimental investigations can currently only be envisaged at…
We present a novel unifying interpretation of excess event rates observed in several dark matter direct-detection experiments that utilize single-electron threshold semiconductor detectors. Despite their different locations, exposures,…
We compute the projected sensitivity to dark matter (DM) particles in the sub-GeV mass range of future direct detection experiments using germanium and silicon semiconductor targets. We perform this calculation within the dark photon model…
The Migdal effect in semiconductors, prompt ionization from a primary nuclear scattering event, can be described across all kinematic regimes using an effective field theory that encodes the complex vibrational and electronic degrees of…
In this review we discuss several fundamental processes taking place in semiconductor nanocrystals (quantum dots, QDs) when their electron subsystem interacts with electromagnetic (EM) radiation. The physical phenomena of light emission and…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and…
Second order perturbative corrections to electron wavefunction are calculated here at generalized temperature, for the first time. This calculation is important to prove the renormalizeability of QED through order by order cancellation of…