Related papers: Complexity in atoms: an approach with a new analyt…
The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We study a neutral atom with a non-vanishing electric dipole moment coupled to the quantized electromagnetic field. For a sufficiently small dipole moment and small momentum, the one-particle (self-) energy of an atom is proven to be a…
The Rydberg formula along with the Ritz quantum defect ansatz has been a standard theoretical tool used in atomic physics since before the advent of quantum mechanics, yet this approach has remained limited by its non-relativistic…
A theoretical approach for a non-perturbative dynamical description of two interacting atoms in an optical lattice potential is introduced. The approach builds upon the stationary eigenstates found by a procedure described in Grishkevich et…
With a special `Ansatz' we analyse the regularity properties of atomic electron wavefunctions and electron densities. In particular we prove an a priori estimate, $\sup_{y\in B(x,R)}|\nabla\psi(y)| \leq C(R) \sup_{y\in B(x,2R)}|\psi(y)|$…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
For the reliable analysis and modelling of astrophysical, laser-produced and fusion plasmas, atomic data are required for a number of parameters, including energy levels, radiative rates and electron impact excitation rates. Such data are…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
Highlights: \begin{itemize} \item Relativistic effect of crystal dynamics "freezing". \item Non-statistical model of thermodynamic equilibration. \end{itemize} The dynamics of oscillations of a one-dimensional atomic chain is investigated…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Evaluation of internal energy and the inter-atomic or ionic interactions in a crystal lattice usually requires precise calculation of lattice sums. This in the case of small nano-particles (as space-limited domains) presents several…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
Within the framework of density functional theory, we present a study of approximations to the enhancement factor of the non-interacting kinetic energy functional $T_s[\rho]$. For this purpose, we employ the model of Liu and Parr [S. Liu…
The hyperpolarizability of an atom is a property that describes the nonlinear interaction between an atom and an external electric field leading to a higher-order Stark shift. Accurate evaluations of these coefficients for various systems…
The "catastrophe" in solving the Dirac equation for an electron in the field of a point electric charge, which emerges for the charge numbers Z > 137, is removed in this work by effective accounting of finite dimensions of nuclei. For this…
Elements of nuclear symmetry energy evaluated from different energy density functionals parametrized by fitting selective bulk properties of few representative nuclei are seen to vary widely. Those obtained from experimental data on nuclear…