Related papers: Slater's exchange paramters for analytic and varia…
Optical potential parameters in nuclear model calculations are determined by fitting elastic scattering angular distribution data. Due to the dominance of Coulomb part, elastic scattering is performed at much higher energies. A different…
Recently (arXiv:1101.0973), it has been pointed out by us that the possible variation in any source (S) specific elemental isotopic (viz. 2H/1H) abundance ratio SR can more accurately be assessed by its absolute estimate Sr [viz. as (Sr -…
This work presents a method for the ab initio calculation of isotope shift in atoms and ions with one valence electron above closed shells. As a zero approximation we use relativistic Hartree-Fock and then calculate correlation corrections.…
We calculate n alpha phase-shifts and scattering observables in the resonating-group method, using the nuclear-matter G-matrix of an SU_6 quark-model NN interaction. The G-matrix is generated in the recent energy-independent procedure of…
The real and imaginary scattering phase shifts (SPS) and potentials for $\ell=0,2,4$ partial waves have been obtained by developing a novel algorithm$^{\ref{Fig1}}$ to derive inverse potentials using a phenomenological approach. The phase…
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…
We reexamine Smale's alpha theory as a way to certify a numerical solution to an analytic system. For a given point and a system, Smale's alpha theory determines whether Newton's method applied to this point shows the quadratic convergence…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software…
The radial overlap correction, $\delta_{RO}$ is re-examined for 30 superallowed $\beta$ decays using the shell model with Hartree-Fock (HF) radial wave functions. Our calculation is based on the Skyrme interaction including Coulomb,…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to…
The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral aluminium. These electronic quantities…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Spectroscopic factors (SF) play an important role in nuclear physics and astrophysics. The traditional method of extracting SF from direct transfer reactions suffers from serious ambiguities. We discuss a modified method which is based on…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
The spin-dependent localized Hartree-Fock (SLHF) density-functional approach is extended to the treatment of the inner-shell excited-state calculation of open-shell atomic systems. In this approach, the electron spin-orbitals in an…