Related papers: Atomic correlation energies and the generalized gr…
A simple formula for correlation energy $E_c$ of the $\pi$ electron systems is obtained under an approximation for the electron-electron interactions. This formula is related directly to square of the bond order matrix and the…
A new formula that relates the electron density at the nucleus of atoms,rho(0,Z), and the atomic number,Z, is proposed. This formula,rho(0,Z)=a(Z-bZ^(0.5))^3, contains two unknown parameters (a,b) that are derived using a least square…
The quantum electrodynamic theory of the nuclear recoil effect in atoms to all orders in \alpha Z and to first order in m/M is considered. The complete \alpha Z - dependence formulas for the relativistic recoil corrections to the atomic…
The global dynamical correlation energies for 575 even-even nuclei with proton numbers ranging from Z=8 to Z=108 calculated with the covariant density functional theory using the PC-PK1 parametrization are presented. The dynamical…
We revisit the two derivations of the PBE correlation functional: The real-space cut-off of the exchange-correlation hole and the imposition of exact conditions. These differ in the Lieb-Simon limit, exemplified by the scaling of neutral…
The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the…
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
It seems self-evident that a density functional calculation should be normalized to the number of electrons in the system. We present multiple examples where the accuracy of the approximate energy is improved (sometimes greatly) by…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
In this paper we analyze how radiation effects influence the correlation functions, the excess energy, and in turn the electron correlation energy of the quantized electron gas at temperature $T=0$. To that aim we resort to a statistical…
The strong Scott conjecture about the electron density at a distance 1/Z from an atomic nucleus of charge $Z$ and its generalization for molecules are proved. The density, suitably scaled, converges to an explicit limiting density as $Z \to…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
Recent advances in interpreting the most accurate to-date measurement of atomic parity violation in Cs are reviewed. The inferred nuclear weak charge, Q_W = - 72.65(28)_expt (36)_theor, agrees with the prediction of the standard model at 1…
The energy-energy correlation (EEC) measures the angular distribution of the energy that flows through two calorimeters separated by some relative angle in the final state created by a source. We study this observable in the limit of small…
Let E(B,Z,N) denote the ground state energy of an atom with N electrons and nuclear charge Z in a homogeneous magnetic field B. We study the asymptotics of E(B,Z,N) as $B\to \infty$ with N and Z fixed but arbitrary. It is shown that the…
A basic feature of the nuclear equation of state is not yet understood: the dependence of the nuclear caloric curve on the neutron-proton asymmetry. Predictions of theoretical models differ on the magnitude and even the sign of this…
We study atom-atom correlations and relative number squeezing in the dissociation of a Bose-Einstein condensate (BEC) of molecular dimers made of either bosonic or fermionic atom pairs. Our treatment addresses the role of the spatial…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…