Related papers: Solution of the two-center Dirac equation with 20 …
A new approach for solving the time-dependent two-center Dirac equation is presented. The method is based on using the finite basis set of cubic Hermite splines on a two-dimensional lattice. The Dirac equation is treated in rotating…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches beyond the trivial local approximation that is based on a…
This study aims to present the error and numerical blow up analyses of a finite element method for computing the radially symmetric solutions of semilinear heat equations. In particular, this study establishes optimal order error estimates…
By application of a straightforward variational procedure we derive a simple, analytic upper bound on the ground-state energy eigenvalue of a semirelativistic Hamiltonian for (one or two) spinless particles which experience some…
We report on electron removal calculations for 2.81 keV/amu Li$^{3+}$ and O$^{3+}$ ion collisions with neon dimers. The target is described as two independent neon atoms fixed at the dimer's equilibrium bond length, whose electrons are…
We investigate the existence of resonances for two-centers Coulomb systems with arbitrary charges in two dimensions, defining them in terms of generalised complex eigenvalues of a non-selfadjoint deformation of the two-centers Schr\"odinger…
Using the China unitary principle to test the Dirac theoryfor the hydrogen atomic spectrum shows that the standard Dirac function withthe Dirac energy levels is only one the formal solutions of theDirac-Coulomb equation, which conceals some…
The Dirac equation is generalized to $D+1$ space-time.The conserved angular momentum operators and their quantum numbers are discussed. The eigenfunctions of the total angular momenta are calculated for both odd $D$ and even $D$ cases. The…
We study a double quantum dot in the regime where each dot carries a spin-1/2. This system is described by the 2-impurity Kondo model, having a non-Fermi liquid fixed point for a critical value of the inter-impurity coupling. The…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
We study the three-body Coulomb problem in two dimensions and show how to calculate very accurately its quantum properties. The use of a convenient set of coordinates makes it possible to write the Schr\"{o}dinger equation only using…
The Schroedinger equation for two electrons in the field of a charged fixed center $Z$ is solved with the Lagrange mesh method for charges close to the critical charge $Z_{cr}$. We confirm the value of the nuclear critical charge $Z_{cr}$…
Seeking for a relativistic generalisation of the non-relativistic Schroedinger equation, one very soon arrives at equations with a square-root operator by having applied the quantum mechanical correspondence principle to the formula of…
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional…
A general new technique to solve the two-center problem with arbitrarily-orientated deformed realistic potentials is demonstrated, which is based on the powerful potential separable expansion method. As an example, molecular single-particle…
We revisit the derivation of the covariant two-body scalar-fermion equation with a Coulomb interaction, presented in a previous paper. We show that it can be given the formal aspect of a Dirac equation, but for the fact that the eigenvalue…
A new theoretical method is developed to solve the two-body bound-state Dirac equation for positronium. Only Coulomb potential was included in the Dirac Hamiltonian. It is shown that the two-body Dirac Hamiltonian can be written in the…
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 consider a model of 1D relativistic hydrogen-like atom, formed by a Coulomb impurity in graphene nanoribbon. Describing the electron motion in terms of the one-dimensional Dirac equation for Coulomb potential taking into account the…