Related papers: A Third-Order Relativistic Algebraic Diagrammatic …
The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
Over the last two decades, several fast, robust, and high-order accurate methods have been developed for solving the Poisson equation in complicated geometry using potential theory. In this approach, rather than discretizing the partial…
We construct a tridiagonal matrix representation for the three dimensions Dirac-Coulomb Hamiltonian that provides for a simple and straightforward relativistic extension of the complex scaling method. Besides the Coulomb interaction,…
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms,…
Fully relativistic calculations are presented for the double $K$-shell photoionization cross section for several neutral medium-$Z$ atoms, from magnesium ($Z = 10$) up to silver ($Z = 47$). The calculations take into account all multipoles…
We have developed an efficient scheme for the calculation of transition properties within the four-component relativistic equation-of-motion coupled-cluster (EOM-CC) method using the expectation value approach. The calculation of transition…
We present a comprehensive theoretical study of the ionization potentials of the MF (M= Ca, Sr, Ba) molecules using the state-of-the-art relativistic coupled cluster approach with single, double, and perturbative triple excitations…
This paper is focused on the double-grid integration with interpolation-projection (DoGIP), which is a novel matrix-free discretisation method of variational formulations introduced for Fourier--Galerkin approximation. Here, it is described…
A fully relativistic calculation of the double photoionization of helium-like atoms is presented. The approach is based on the partial-wave representation of the Dirac continuum states and accounts for the retardation in the…
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) Dirac-Coulomb Hamiltonian and a modern…
We present a new computational framework for the Galerkin-collocation method for double domain in the context of ADM 3+1 approach in numerical relativity. This work enables us to perform high resolution calculations for initial sets of two…
We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
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…
Over the past decade, decision diagrams (DDs) have been used to model and solve integer programming and combinatorial optimization problems. Despite successful performance of DDs in solving various discrete optimization problems, their…
We calculate electrostatic potential landscapes for an external probe charge in the presence of a set of metallic islands. Our numerical calculation in three dimensions (3D)uses an efficient grid relaxation technique. The well-known…
In the study of alternative or extended theories of gravity, Dirac's Hamiltonian constraint algorithm is invaluable for enumerating the propagating modes and gauge symmetries. For gravity, this canonical approach is frequently applied as a…
A new relativistic method based on the Dirac equation for calculating fully differential cross sections for ionization in ion-atom collisions is developed. The method is applied to ionization of the atomic hydrogen by antiproton impact, as…
We propose a parallel algorithm for the numerical solution of a class of second order semi-linear equations coming from stochastic optimal control problems, by means of a dynamic domain decomposition technique. The new method is an…