Related papers: Pseudopotential for Many-Electron Atoms
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
Following a strong analogy with two-dimensional physics, the three-body pseudo-potential in one dimension is derived. The Born approximation is then considered in the context of ultracold atoms in a linear harmonic waveguide. In the…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
We perform a theoretical study of vacuum polarization corrections to the hyperfine structure in many-electron atoms. Calculations are performed for systems of interest for precision atomic tests of fundamental physics belonging to the…
Helium (He) is the ideal atom to perform tests of ab-initio calculations in two-electron systems that consider all known effects, including quantum-electrodynamics and nuclear-size contributions. Recent state-of-the-art calculations and…
Vacuum polarisation (VP) and electron self energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the…
Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons…
We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
Bound states of hyperbolic potential is investigated by means of a generalized pseudospectral method. Significantly improved eigenvalues, eigenfunctions are obtained efficiently for arbitrary $n, \ell$ quantum states by solving the relevant…
We discuss the possibility of non-exponential tunneling ionization of atoms irradiated by intense laser field. This effect can occur at times, which are greater than the lifetime of a system under consideration. The mechanism for…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
The self-localized quasi-particle excitation of the electron-positron field (EPF) is found for the first time in the framework of a standard form of the quantum electrodynamics. This state is interpreted as the ``physical'' electron…
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron…
The generalized dual-kinetic-balance approach for axially symmetric systems is employed to solve the two-center Dirac problem. The spectra of one-electron homonuclear quasimolecules are calculated and compared with the previous…
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…
Nonlocal Hamiltonians are used widely in first-principles quantum calculations; the nonlocality stems from eliminating undesired degrees of freedom, e.g. core electrons. To date, attempts to couple nonlocal systems to external…
Entanglement between two electrons belonging to an auto-ionization system and a neighbor two-level atom produced by the dipole-dipole interaction is studied. The entanglement is quantified using the quadratic negativity of a bipartite…
The influence of hypothetical new interactions beyond the Standard Model on atomic spectra has attracted recent interest. In the present work, interelectronic photon-exchange corrections and radiative quantum electrodynamic corrections to…