Related papers: Does the total energy difference method for modell…
Multicomponent methods seek to treat select nuclei, typically protons, fully quantum mechanically and equivalent to the electrons of a chemical system. In such methods, it is well known that due to the neglect of electron-proton…
The selfconsistent model for the temperature dependence of photoconversion efficiency $\eta$ for highly efficient silicon solar cells (SCs) is developed. It is demonstrated that effect of the efficiency decrease due to increasing…
In a neutrinoless double-beta decay ($0\nu\beta\beta$) experiment, energy resolution is important to distinguish between $0\nu\beta\beta$ and background events. CAlcium fluoride for studies of Neutrino and Dark matters by Low Energy…
We compare the systematics of binding energies computed within the standard and extended versions of the relativistic mean-field (RMF) model and the Skyrme Hartree-Fock (SHF) model. The general trends for the binding energies for…
Accurate prediction of shallow-donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT approaches (e.g., hybrid functionals, GW) are prohibitively…
Purpose: We have investigated the cross section around the lowest direct coincident gamma-particle measurements, where previously only limits could be established with the aim of obtaining a detailed description of the excitation function.…
Recently a new $\Delta$ method for deducing the energy and asymptotic normalization coefficient (ANC) from phase-shift data has been formulated and applied to resonance states. This differs from the conventional effective-range function…
Optical properties of multilayer semi-conductor nano-emitters are crucially dependent on the relative energy levelsof their different components. For core/shell quantum dots, the relative energy difference between conduction bandedge of…
The uncertainties on the absolute energy scale of the CELESTE experiment affect the constraints CELESTE can impose on > 30 GeV gamma-ray emission models. To date, these uncertainties have been of order 30 %. The optical throughputs of the…
We present an accurate approach to compute X-ray photoelectron spectra based on the $GW$ Green's function method, that overcomes shortcomings of common density functional theory approaches. $GW$ has become a popular tool to compute valence…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of…
A critical analysis and comparison of different methods for obtaining point spread function (PSF) photometry are carried out. Deep ACS observations of NGC3370 were reduced using four distinct approaches. These reductions explore a number of…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
We develop a new approach to calculate the obtainable limit of photoconversion efficiency of tandem solar cells (SCs) and applied it to SCs with both vertical and lateral designs at AM0 and AM1.5 conditions. To get the maximum efficiency,…
Finite temperature field theory is used to calculate the correction to the mass of the electron in plasma with finite temperature and arbitrary chemical potential, and the results are applied to the core regions of type II supernovae (SNe).…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…