Related papers: Relativistic effective charge model of a multi-ele…
Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…
The solution of Dirac's equation for the hydrogen atom according to relativistic wave mechanics yields for each state a vectorial amplitude function with four components, two large and two small. Each such component has its characteristic…
Calculations of the two-loop electron self-energy for the $n = 1$ and $n = 2$ states of hydrogen-like ions are reported, performed to all orders in the nuclear binding strength parameter $Z\alpha$ (where $Z$ is the nuclear charge number and…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
A significant problem associated with batteries is the rapid reduction of charge-storage capacity with increasing charge/discharge rate. For example, improving this rate-performance is required for fast-charging of car batteries.…
The properties of asymmetric nuclear matter have been investigated in a relativistic Dirac-Brueckner-Hartree-Fock framework using the Bonn A potential. The components of the self-energies are extracted by projecting on Lorentz invariant…
We present a precise fully relativistic numerical solution of the two-center Coulomb problem. The special case of unit nuclear charges is relevant for the accurate description of the ${\rm H}_2^+$ molecular ion and its isotopologues,…
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…
A two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections…
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…
A relativistic extension of the particle-particle hole-hole ring-diagram many-body formalism is developed by using the Dirac equation for single-particle motion in the medium. Applying this new formalism, calculations are performed for…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
We derive a general relativistic Hamiltonian valid for both bound and scattering systems by reducing the four-component Dirac equation to a two-component Dirac-Pauli form. Unlike conventional approaches, our formulation includes first-order…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
The scattering of neutral particles by an atomic nucleus can lead to electronic ionisation and excitation through a process known as the Migdal effect. We revisit and improve upon previous calculations of the Migdal effect, using the…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…
The ground state of the Dirac one-electron atom, placed in a weak, static electric field of definite $2^{L}$-polarity, is studied within the framework of the first-order perturbation theory. The Sturmian expansion of the generalized…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…