Related papers: Relativistic correction scheme for core-level bind…
A fully analytical description of the allowed $\beta$ spectrum shape is given in view of ongoing and planned measurements. Its study forms an invaluable tool in the search for physics beyond the standard electroweak model and the weak…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
A GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two independent effective mass parameters. A…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
Total electronic correlation correction to the binding energies of the isoelectronic series of Beryllium, Neon, Magnesium and Argon, are calculated in the framework of relativistic multiconfiguration Dirac-Fock method. Convergence of the…
This paper aims to establish a first general error estimate for numerical approximations of the system of reaction-diffusion equations (SRDEs), using reasonable regularity assumptions on the exact solutions. We employ the gradient…
We present systematic calculations of energy levels of the $1s^22l$ and $1s2l2l'$ states of ions along the lithium isoelectronic sequence from carbon till chlorine. The calculations are performed by using the…
Local field correction effects on intra-layer inelastic scattering rate of interacting electrons are theoretically investigated in a coupled-quantum-wells structure, at finite temperature. At first, temperature dependent dynamic dielectric…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
The random-phase approximation (RPA) formulated within the adiabatic connection fluctuation-dissipation framework is a powerful approach to compute the ground-state energies and properties of molecules and materials. Its overall…
Oblique radiative corrections are calculated to the parameter $S$ in a version of the standard model where the Higgs doublet is replaced by a doublet of vector bosons and the gauge symmetry is broken dynamically. We show that to each…
We study the ground--state shell correction energy of a fermionic gas in a mean--field approximation. Considering the particular case of 3D harmonic trapping potentials, we show the rich variety of different behaviors (erratic, regular,…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
Effects of the relativistic correction of the Coulomb interaction on doubly-magic nuclei are discussed with Skyrme Hartree--Fock calculations. The relativistic correction is treated by using the local density approximation. It is found that…
An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…
The $GW$ approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional $GW$ algorithms increases as $O(N^4)$ with the system size $N$, hindering…
We consider a large neutral molecule with total nuclear charge $Z$ in a model with self-generated classical magnetic field and where the kinetic energy of the electrons is treated relativistically. To ensure stability, we assume that $Z…