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Solar flare hard X-ray spectroscopy serves as a key diagnostic of the accelerated electron spectrum. However, the standard approach using the collisional cold thick-target model poorly constrains the lower-energy part of the accelerated…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possible single and double deprotonations in one hundred small…
A direct measurement of the ground-state-to-ground-state electron-capture decay $Q$ ($Q_{\rm EC}$) value of $^{97}$Tc has been conducted employing the high resolving power phase-imaging ion-cyclotron-resonance technique with the double…
Refined calculations of the radial mismatch correction, $\delta_{C2}$, to superallowed $0^+\rightarrow0^+$ nuclear $\beta$ decay are performed using the shell model with realistic Woods-Saxon radial wave functions. Two important…
The energy spectrum of alpha particles from the nuclear reaction p + $^{11}$B $\rightarrow 3\alpha$ was studied using the beam of the injector of the proton synchrotron of the Prometheus proton therapy complex. The reaction products (alpha…
The time-dependent restricted-active-space self-consistent-field singles (TD-RASSCF-S) method is presented for investigating TD many-electron dynamics in atoms and molecules. Adopting the SCF notion from the muticonfigurational TD…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
Methods of exceeding the detailed balance limit for a single junction solar cell have included down-converting high energy photons to produce two photons; and carrier multiplication, whereby high energy photons produce more than one…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
We explore photo-electron spectra (PES) and photo-electron angular distributions (PAD) of C$_{60}$ with time-dependent density functional theory (TDDFT) in real time. To simulate experiments in gas phase, we consider isotropic ensembles of…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical, constant-charge and electronically…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
Monte Carlo simulations have been performed in order to evaluate the efficiencies of several light ions identification techniques. The detection system was composed with layers of scintillating material to measure either the deposited…
The death of the massive stars due to supernova explosion is a key ingredient in stellar evolution, stellar population synthesis. The electron capture (EC) plays a vital role in supernovae explosions. According to the Shell-Model Monte…