Related papers: The wavefunction reconstruction effects in calcula…
We show how to describe Coulomb renormalization effects and dielectric screening in semiconductors and semiconductor nanostructures within a first-principles density-matrix description. Those dynamic variables and approximation schemes…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
Machine learning (ML) has become a commonplace approach in the development of interatomic potentials for molecular dynamics simulations, and its use also for radiation effect modelling is increasing. In this work, we investigate the effects…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
Half of wavefunction information is undetected by conventional transmission electron microscopy (CTEM) as only the intensity, and not the phase, of an image is recorded. Following successful applications of deep learning to optical hologram…
This study investigates the ionization and excitation processes induced by electron impact between two configurations or superconfigurations. Rate coefficients are calculated for transition arrays or super-transition arrays rather than…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
We investigate the extent to which perturbative calculations of the electroweak phase transition are arbitrary and uncertain, owing to their gauge, renormalisation scale and scheme dependence, as well as treatments of the Goldstone…
Energies, wavelengths, transition probabilities, and oscillator strengths have been calculated for the 4s24p2-4s4p3, 4s24p2-4s24p4d and 4s4p3-4p4 allowed transitions in heavy Ge-like ions with Z=59-63. The fully relativistic…
We determine whether excitonic effects affect predictions of dark matter (DM)-electron scattering rates by calculating the energy- and momentum-dependent energy-loss function, including electron-hole interaction excitonic effects, for the…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
Scattering angle differential cross sections for the He+ + He single electron capture process are studied using plane wave Born approximation models for projectile energies between 30 keV and 1.89 MeV. Within this simplistic framework, we…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
The scattering of neutral particles by an atomic nucleus can lead to electronic ionisation and excitation through a process known as the Migdal effect. We revisit and improve upon previous calculations of the Migdal effect, using the…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
The DWIA formalism for computing the cross sections in electroproduction of hypernuclei used before for lighter (p-shell and sd-shell) systems is utilized in studying electroproduction on heavier targets such as $^{52}$Cr, and $^{208}$Pb.…
Tuneable electronic properties in transition metal dichalcogenides (TMDs) are essential to further their use in device applications. Here, we present a comprehensive scanning tunnelling microscopy and spectroscopy study of a doping-induced…
In this article we employ the nuclear EMC effect to extract the parton distribution functions (PDFs) inside the Lead (Pb) and Gold (Au) nuclei. Extracted PDFs are utilized to obtain the transverse momentum dependent (TMD) ones, using the…