Related papers: Core-hole excitations using the projector augmente…
Motivated by a recent experiment [L.Chomaz et al., Nature Physics 14, 442 (2018)], we perform numerical simulations of a dipolar Bose-Einstein Condensate (BEC) in a tubular confinement at T=0 within Density Functional Theory, where the…
The study proposes an ultra-thin back side illuminated (BSI) and top-illuminated, Ge on Si photodetector (PD), for 1 to 1.4 microns wavelength range. The Ge thickness of 350 nm allows us to achieve high-speed performance at >60 GHz, while…
Numerical simulation of a solar cell can provide various information that can be useful to maximize its power conversion efficiency (PCE). In that respect we carried out a set of numerical simulation using AFORS-HET simulation program.…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient…
The presence of massive black holes (BHs) exceeding $10^9\,{\rm M}_{\odot}$ already at redshift $z > 6$ challenges standard models of BH growth. Super-Eddington (SE) accretion has emerged as a promising mechanism to solve this issue, yet…
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors…
Carrier multiplication (CM), where the absorption of a single photon results in the generation of several electron-hole pairs via impact ionization, plays a pivotal role in the quest for enhancing the performance of solar cells beyond the…
Nonlinear Four-wave mixing processes are a powerful technique to unravel ultrafast dynamics in solid-state systems. Here, we employ attosecond four-wave mixing spectroscopy with one extreme ultraviolet (XUV) pump and two independently…
We describe a new method to produce intensity stable, highly coherent, narrow-band x-ray pulses in self-seeded free electron (FEL) lasers. The approach uses an ultra-short electron beam to generate a single spike FEL pulse with a wide…
A coupled boundary spectral element method (BSEM) and spectral element method (SEM) formulation for the propagation of small-amplitude water waves over variable bathymetries is presented in this work. The wave model is based on the…
Halide perovskites are widely used as components of electronic and optoelectronic devices such as solar cells, light-emitting diodes (LEDs), optically pumped lasers, field-effect transistors, photodetectors, and $\gamma$-detectors. Despite…
We investigate the possible occurrence of field-effect induced superconductivity in the hydrogenated $(111)$ diamond surface by first-principles calculations. By computing the band alignment between bulk diamond and the hydrogenated surface…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
In the hole-doped cuprate superconductors, the superconducting transition temperature $T_c$ exhibits a dome-like feature against the doping rate. By contrast, recent experiments reveal that $T_c$ in the electron-doped systems monotonically…
We proposed a new approach, which is inspired by the method of super-resolution (SR) structured illumination microscopy (SIM) for overcoming the resolution limit in microscopy due to diffraction of light, for increasing the resolution of…
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
In cuprates, electron doping yields a much lower superconducting $T_c$ than hole doping. For recently discovered nickelate superconductors, the analogous doping strategies become more challenging. Consequently, while hole-doped…
We compute the x-ray emission spectrum (XES) of liquid methanol, with the dynamical effects that result from the creation of the core hole included in a semiclassical way. Our method closely reproduces a fully quantum mechanical description…
The aim of the present paper is twofold. The first goal is to show that high resolution angle-resolved photoelectron spectra from cuprates indicate the presence of string-like excitations of the quasihole excitation in a quantum…