Related papers: Slater's exchange paramters for analytic and varia…
It is found that, in closed-$l$-shell atoms, the exact local exchange potential $v_{\text{x}}(\bf r)$ of the density functional theory (DFT) is very well represented, within the region of every atomic shell, by each of the suitably shifted…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
The diffraction slope parameter is investigated for elastic proton-proton and proton-antiproton scattering based on the all available experimental data at low momentum transfer values. Energy dependence of the elastic diffraction slopes is…
In view of the difficulty in calculating the atomic structure parameters of high-$Z$ elements, the HFR (Hartree-Fock with relativistic corrections) theory in combination with the ridge regression (RR) algorithm rather than the Cowan code's…
Absorption-line systems detected in high resolution quasar spectra can be used to compare the value of dimensionless fundamental constants such as the fine-structure constant, alpha, and the proton-to-electron mass ratio, mu = m_p/m_e, as…
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
Recently, the Hilbert-Schmidt speed, as a special class of quantum statistical speed, has been reported to improve the interferometric phase in single-parameter quantum estimation. Here, we test this concept in the multiparameter scenario…
In this review we study the level of accuracy of the electronic wave functions which is necessary to describe properly the atomic effects during nuclear beta-decay. In the case of the beta- decay in the Li atom into Be+ ion we compare the…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
The Douglas-Kroll transformed Dirac-Coulomb Hamiltonian is used to describe scalar-relativistic effects in solids. A Hartree-Fock approximation with periodic boundary conditions makes it feasible to use methods originally developed for…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
It is extremely important to devise a reliable method to extract spectroscopic factors from transfer cross sections. We analyse the standard DWBA procedure and combine it with the asymptotic normalisation coefficient, extracted from an…
Alchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interactions. Although soft-core modeling is the most common approach,…
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Optical Emission Spectroscopy is a widely used technique for plasma diagnosis, with particular interest in hydrogen atomic emission due to its prevalence in plasmas. However, accurately determining plasma parameters like electron density,…
By the use of integer and noninteger n-Slater Type Orbitals in combined Hartree-Fock-Roothaan method, self consistent field calculations of orbital and lowest states energies have been performed for the isoelectronic series of open shell…