Related papers: Experiment and Theory in Computations of the He At…
A new efficient numerical algorithm for interacting fermion systems is proposed and examined in detail. The ground state is expressed approximately by a linear combination of numerically chosen basis states in a truncated Hilbert space. Two…
Several approximations are tested by calculating the ground-state energy and the energy of the first excited $0^{+}$ state using an exactly solvable model with two symmetric levels interacting via a pairing force. They are the BCS…
Matching for a wavefunction the WKB expansion at large distances and Taylor expansion at small distances leads to a compact, few-parametric uniform approximation found in {\it J. Phys. B44, 101002 (2011)}. The ten low-lying eigenstates of…
We report a variational calculation of ground state energies and radii for 4He_N droplets (3 \leq N \leq 40), using the atom-atom interaction HFD-B(HE). The trial wave function has a simple structure, combining two- and three-body…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
In the framework of the study of helium-like atomic systems possessing the collinear configuration, we propose a simple method for computing compact but very accurate wave functions describing the relevant $S$ state. It is worth noting that…
We study the ground-state correlation energy $E_{\rm c}$ of two electrons of opposite spin confined within a $D$-dimensional ball ($D \ge 2$) of radius $R$. In the high-density regime, we report accurate results for the exact and restricted…
The development of computational resources has made it possible to determine upper bounds for atomic and molecular energies with high precision. Yet, error bounds to the computed energies have been available only as estimates. In this…
We calculate the energies of ground and three low lying excited states of confined helium atom centered in an impenetrable spherical box. We perform the calculation by employing variational method with two-parameter variational forms for…
Thanks to an algebraic duality property of reduced states, the Schmidt best approximation theorems have important corollaries in the rigorous theory of two-electron moleculae. In turn, the "harmonium mode" or "Moshinsky atom" constitutes a…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
We propose an algorithm to obtain the ground-state energy of a many-electron system using the variational wave function of a linear combination of antisymmetrized geminal powers. We optimized this algorithm to obtain the energy and the…
We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
Density functional calculations are performed for ground [He]2s$^2$ $^1$S$^e$, and three metastable bound excited states, 1s2s2p$^2$ $^5$P$^e$, 1s2p$^3$ $^5$S$^o$, 1s2s2p3p $^5$P$^e$ of Li$^-$ and [He]2s2p$^2$ $^4$P$^e$, [He]2p$^3$…
We describe atoms by a pseudo-relativistic model that has its origin in the work of Chandrasekhar. We prove that the leading energy correction for heavy atoms, the Scott correction, exists. It turns out to be lower than in the…
The term values of all rotational levels of the $^4$He${_2}^+\,X^+\,^2\Sigma_u^+\,(\nu^+=0)$ ground vibronic state with rotational quantum number $N^+\le 19$ have been determined with an accuracy of 8 x 10$^{-4}$ cm$^{-1}$ ($\sim{25}$ MHz)…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We study a class of exactly solvable models for strongly correlated electrons, defined on a set of N cells, and with infinite on-site repulsion on part of the sites of each cell. For 2N or more electrons the exact ground state is known. We…