Related papers: Relativistic correction scheme for core-level bind…
A study is made of nuclear size corrections to the energy levels of single-electron atoms for the ground state of hydrogen like atoms. We consider Fermi charge distribution to the nucleus and calculate atomic energy level shift due to the…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
The first fully relativistic, rigorous QED calculations of the self-energy correction to the fine-structure levels of heavy muonic atoms are reported. We discuss nuclear model and parameter dependence for this contribution as well as…
The self-consistent random phase approximation (RPA) approach with the residual interaction derived from a relativistic point-coupling energy functional is applied to evaluate the isospin symmetry-breaking corrections {\delta}c for the…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
The single particle energies obtained in a Kohn--Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport, tunneling and spectroscopic…
An exact quantization rule for the Schr\"{o}dinger equation is presented. In the exact quantization rule, in addition to $N\pi$, there is an integral term, called the quantum correction. For the exactly solvable systems we find that the…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on…
Considering the nuclear motion, the authors give out the nonrelativistic ground energy of a helium atom by using a simple but effective variational wave function with a flexible parameter $k$. Based on this result, the relativistic and…
We study relativistic nuclear matter in the $\sigma - \omega$ model including the ring-sum correlation energy. The model parameters are adjusted self-consistently to give the canonical saturation density and binding energy per nucleon with…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
The relativistic corrections for the Dirac-Coulomb system are derived through the method of non-relativistic expansion. By expanding the large and small components of the Dirac wave function and the energy eigenvalues in terms of the square…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
Accurate results for nonrelativistic energy, relativistic, QED, and finite nuclear mass corrections are obtained for $2^1S_{1/2}$, $3^1S_{1/2}$ and $2^1P_{1/2}$ states of the Li atom and Be$^+$ ion. Our computational approach uses the…