Related papers: Atomic correlation energies and the generalized gr…
The excitation energies of states belonging to the ground state bands of heavy even-even nuclei are analysed using recurrence relations. Excellent agreement with experimental data at the 10 keV level is obtained by taking into account…
We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…
The chemical composition of the highest end of the ultra-high-energy cosmic ray spectrum is very hard to measure experimentally, and to this day it remains mostly unknown. Since the trajectories of ultra-high-energy cosmic rays are…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
We show that the expression of the high-density (i.e small-$r_s$) correlation energy per electron for the one-dimensional uniform electron gas can be obtained by conventional perturbation theory and is of the form $\Ec(r_s) = -\pi^2/360 +…
The end-to-end energy - energy correlations of random transverse-field quantum Ising spin chains are computed using a generalization of an asymptotically exact real-space renormalization group introduced previously. Away from the critical…
We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
We have determined the strong coupling alpha-s from a comprehensive study of energy-energy correlations (EEC) and their asymmetry (AEEC) in hadronic decays of Z0 bosons collected by the SLD experiment at SLAC. The data were compared with…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
This study investigates the interplay between relativistic effects and electron correlation effects on the first ionization energies of heavy atoms (Au through Rn, Z = 79-86). We perform two complementary analyses: (1) comparing…
The ${\cal O}(\alpha_s^2)$ coefficient of the energy-energy correlation function (EEC) has been calculated by four groups with differing results. This discrepancy has lead to some confusion over how to measure the strong coupling constant…
The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…
We study numerically the strong-interaction limit of the exchange-correlation functional for neutral atoms and for Bohr atoms as the number of electrons increases. Using a compact representation, we analyse the second-order gradient…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…