Fluctuating parts of nuclear ground state correlation energies

Background: Heavy atomic nuclei are often described using the Hartree-Fock-Bogoliubov (HFB) method. In principle, this approach takes into account Pauli effects and pairing correlations while other correlation effects are mimicked through the use of effective density-dependent interactions. Purpose: Investigate the influence of higher order correlation effects on nuclear binding energies using Skyrme's effective interaction. Methods: A cut-off in relative momenta is introduced in order to remove ultraviolet divergences caused by the zero-range character of the interaction. Corrections to binding energies are then calculated using the quasiparticle-random-phase approximation (QRPA) and second order many-body perturbation theory (MBPT2). Result: Contributions to the correlation energies are evaluated for several isotopic chains and an attempt is made to disentangle which parts give rise to fluctuations that may be difficult to incorporate on the HFB level. The dependence of the results on the cut-off is also investigated. Conclusions: The improved interaction allows explicit summations of perturbation series which is useful for the description of some nuclear observables. However, refits of the interaction parameters are needed to obtain more quantitative results

The correlation potential in density functional theory at the GW-level: spherical atoms

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of approximation which corresponds to the dynamically- screened-exchange or GW approximation. In this process we have designed a new numerical method based on cubic splines which appears to be superior to other techniques previously applied to the "inverse engineering problem" of DFT, i.e., the problem of finding an XC potential from a known particle density. The potentials we obtain do not suffer from unphysical ripple and have, to within a reasonable accuracy, the correct asymptotic tails outside localized systems. The XC potential is an important ingredient in finding the particle-conserving excitation energies in atoms and molecules and our potentials perform better in this regard as compared to the LDA potential, potentials from GGA:s, and a DFT potential based on MP2 theory.Comment: 13 pages, 9 figure

Edge states of zigzag bilayer graphite nanoribbons

Electronic structures of the zigzag bilayer graphite nanoribbons(Z-BGNR) with various ribbon width $N$ are studied within the tight binding approximation. Neglecting the inter-layer hopping amplitude $\gamma_4$, which is an order of magnitude smaller than the other inter-layer hopping parameters $\gamma_1$ and $\gamma_3$, there exist two fixed Fermi points $\pm k^*$ independent of the ribbon width with the peculiar energy dispersion near $k^*$ as \ve (k) \sim \pm (k-k^*)^N. By investigating the edge states of the Z-BGNR, we notice that the trigonal warping of the bilayer graphene sheets are reflected on in the edge state structure. With the inclusion of $\gamma_4$, the above two Fermi points are not fixed, but drift toward the vicinity of the Dirac point with the increase of the width $N$ as shown by the finite scaling method and the peculiar dispersions change to the parabolic ones. The edge magnetism of the Z-BGNR is also examined by solving the half-filled Hubbard Hamiltonian for the ribbon using the Hartree-Fock approximation. We have shown that within the same side of the edges, the edge spins are aligned ferromagnetically for the experimentally relevant set of parameters.Comment: 22 pages, 7 figures; Corrections are added concerning the edge magnetis

GW band structure of InAs and GaAs in the wurtzite phase

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study of the zinc-blende phase within the same approximations. In the InAs compound the In 4d electrons play a very important role: whether they are frozen in the core or not, leads either to a correct or a wrong band ordering (negative gap) within the Local Density Appproximation (LDA). We have calculated the GW band structure in both cases. In the first approach, we have estimated the correction to the pd repulsion calculated within the LDA and included this effect in the calculation of the GW corrections to the LDA spectrum. In the second case, we circumvent the negative gap problem by first using the screened exchange approximation and then calculating the GW corrections starting from the so obtained eigenvalues and eigenfunctions. This approach leads to a more realistic band-structure and was also used for GaAs. For both InAs and GaAs in the wurtzite phase we predict an increase of the quasiparticle gap with respect to the zinc-blende polytype.Comment: 9 pages, 6 figures, 3 table

Optimized Effective Potential Model for the Double Perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6

In attempt to explore half-metallic properties of the double perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g-states of these compounds. All parameters of such model are derived rigorously on the basis of first-principles electronic structure calculations. In order to solve this model we employ the optimized effective potential method and treat the correlation interactions in the random phase approximation. Although correlation interactions considerably reduce the intraatomic exchange splitting in comparison with the Hartree-Fock method, this splitting still substantially exceeds the typical values obtained in the local-spin-density approximation (LSDA), which alters many predictions based on the LSDA. Our main results are summarized as follows: (i) all ferromagnetic states are expected to be half-metallic. However, their energies are generally higher than those of the ferrimagnetic ordering between V- and Mo/Tc-sites (except Sr2VMoO6); (ii) all ferrimagnetic states are metallic (except fully insulating Y2VTcO6) and no half-metallic antiferromagnetism has been found; (iii) moreover, many of the ferrimagnetic structures appear to be unstable with respect to the spin-spiral alignment. Thus, the true magnetic ground state of the most of these systems is expected to be more complex. In addition, we discuss several methodological issues related to the nonuniqueness of the effective potential for the magnetic half-metallic and insulating states.Comment: 15 pages, 9 figure

Variational energy functionals of the Green function tested on molecules

It was recently proposed to use variational functionals based on manybody perturbation theory for the calculation of the total energies of many-electron systems. The accuracy of such functionals depends on the degree of sophistication of the underlying perturbation expansions. The energy functionals are variational in the sense that they can be evaluated at rather crude approximations to their independent variables which are the one-electron Green function, or the one-electron Green function and the dynamically screened electron interaction. The functionals were previously applied to the electron gas and shown to be extraordinarily accurate already at the level of the so-called GW approximation (GWA). In the current work we have tested the functional due to Luttinger and Ward, which is a functional of the Green function. Using density functional theory (DFT) and Hartree-Fock Green functions as input variables, we have calculated total energies of diatomic molecules at the level of the GWA as well as with second-order exchange effects included. We will also discuss various other variational energy functionals, including DFT orbital functionals based on many-body perturbation theory. (C) 2004 Wiley Periodicals, Inc