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A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
This paper presents a quantitative analysis of the impact of inelastic collisions with atoms in a crystalline environment on the channeling efficiency and intensity of the channeling radiation for high-energy electrons and positrons passing…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We've developed a scalable and sustainable online atomic data portal with an automated interface for easy update and addition of new data. The current portal provides energies, transition matrix elements, transition rates, radiative…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
Ionized geocosmic media parameters in a thermal and a subthermal range of energy have a number of unique features. The photoresonance plasma that is formed by optical excitation of the lowest excited (resonance) atomic states is one example…
A detailed analysis on the effect of spherical impenetrable confinement on the structural properties of two-electron ions in S-states have been done. The energy values of 1sns [n = 2-4] (3Se) states of helium-like ions (Z = 2-5) are…
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses results…
Three solvable models are set out in some detail in reviewing different types of phase transitions. Two of these relate directly to emergent critical phenomena, viz. melting and magnetic transitions in heavy rare-earth metals, and secondly,…
Using kinetic particle-in-cell (PIC) simulations, we simulate reconnection conditions appropriate for the magnetosheath and solar wind, i.e., plasma beta (ratio of gas pressure to magnetic pressure) greater than 1 and low magnetic shear…
Energy levels, radiative rates and lifetimes are reported for 19 F-like ions with 55 $\le$ Z $\le$ 73, among 113 levels of the 2s$^2$2p$^5$, 2s2p$^6$, 2s$^2$2p$^4$3$\ell$, 2s2p$^5$3$\ell$, and 2p$^6$3$\ell$ configurations. The…
Energy levels and radiative rates are reported for transitions in Cl-like W LVIII. Configuration interaction (CI) has been included among 44 configurations (generating 4978 levels) over a wide energy range up to 363 Ryd, and the…
We compare the predictions of four different algorithms for the distribution of ionized gas during the Epoch of Reionization. These algorithms are all used to run a 100 Mpc/h simulation of reionization with the same initial conditions. Two…
We report on the effects of electron collision and indirect ionization processes, occurring at photoexcitation and electron kinetic energies well below 30 eV on the photoemission spectra of liquid water. We show that the nascent…
The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a…
A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [J. Chem. Phys. 116, 258 (2002)], can be parametrized to accurately…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…