Symmetry-adapted Wannier functions in the maximal localization procedure

A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.} \textbf{65}, 035109 (2001)] is presented. In this scheme the minimization of the spread functional of the Wannier functions is performed with constraints that are derived from symmetry properties of the specified set of the Wannier functions and the Bloch functions used to construct them, therefore one can obtain a solution that does not necessarily yield the global minimum of the spread functional. As a test of this approach, results of atom-centered Wannier functions for GaAs and Cu are presented.Comment: 9 pages, 3 figures Submitted to Phys. Rev.

The effects of k-dependent self-energy in the electronic structure of correlated materials

It is known from self-energy calculations in the electron gas and sp materials based on the GW approximation that a typical quasiparticle renormalization factor (Z factor) is approximately 0.7-0.8. Band narrowing in electron gas at rs = 4 due to correlation effects, however, is only approximately 10%, significantly smaller than the Z factor would suggest. The band narrowing is determined by the frequency-dependent self-energy, giving the Z factor, and the momentum-dependent or nonlocal self-energy. The results for the electron gas point to a strong cancellation between the effects of frequency- and momentum-dependent self-energy. It is often assumed that for systems with a nar- row band the self-energy is local. In this work we show that even for narrow-band materials, such as SrVO3, the nonlocal self-energy is important.Comment: 7 pages, 6 figure

Self-energy calculation of the hydrogen atom: Importance of the unbound states

We present the calculation of the self-energy of the isolated hydrogen atom within the GW approximation starting from the noninteracting Green's function constructed from the exact wave functions of the hydrogen atom. The error in the electron removal energy of the 1s state is found to be about 0.02 eV, which is much smaller than what one would expect. This small error is explained by the cancellation of the self-screening errors between different l contributions of the self-energy. The unbound continuum states are found to be crucial to get the correct self-energy

Spin-polarized electronic structures and transport properties of Fe-Co alloys

The electrical resistivities of Fe-Co alloys owing to random alloy disorder are calculated using the Kubo-Greenwood formula. The obtained electrical esistivities agree well with experimental data quantitatively at low temperature. The spin-polarization of Fe50Co50 estimated from the conductivity (86%) has opposite sign to that from the densities of the states at the Fermi level (-73%). It is found that the conductivity is governed mainly by s-electrons, and the s-electrons in the minority spin states are less conductive due to strong scattering by the large densities of the states of d-electrons than the majority spin electrons.Comment: 3 pages, 4 figure

Competition between Energy-Dependent U and Nonlocal Self-Energy in Correlated Materials: Application of GW+DMFT to SrVO3

We describe an implementation of the GW+DMFT method and apply it to calculate the electronic structure of SrVO₃. Our results show that there is a strong competition between the frequency-dependent Hubbard U and the non-local self-energy via the GW approximation. It is crucial to take into account these two aspects in order to obtain an accurate and coherent picture of the quasi-particle band structure and satellite features of SrVO₃. Our main conclusion is that the GW+DMFT results for SrVO₃ are not attainable within the GW approximation or the LDA+DMFT scheme

GW approximation with self-screening correction

The \emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error as evident in the case of the hydrogen atom. When applied to the hydrogen atom, the \emph{GW} approximation does not yield the exact result for the electron removal spectra because of the presence of self-screening: the hole left behind is erroneously screened by the only electron in the system which is no longer present. We present a scheme to take into account self-screening and show that the removal of self-screening is equivalent to including exchange diagrams, as far as self-screening is concerned. The scheme is tested on a model hydrogen dimer and it is shown that the scheme yields the exact result to second order in $(U_{0}-U_{1})/2t$ where $U_{0}$ and $U_{1}$ are respectively the onsite and offsite Hubbard interaction parameters and $t$ the hopping parameter.Comment: 9 pages, 2 figures; Submitted to Phys. Rev.

Dijet Cross Section and Longitudinal Double Spin Asymmetry Measurements in Polarized Proton-proton Collisions at \sqrt{s}=200 GeV at STAR

These proceedings show the preliminary results of the dijet cross sections and the dijet longitudinal double spin asymmetries A_LL in polarized proton-proton collisions at \sqrt{s} = 200 GeV at the mid-rapidity |eta| < 0.8. The integrated luminosity of 5.39 pb^{-1} collected during RHIC Run-6 was used in the measurements. The preliminary results are presented as functions of the dijet invariant mass M_jj. The dijet cross sections are in agreement with next-to-leading-order pQCD predictions. The A_LL is compared with theoretical predictions based on various parameterizations of polarized parton distributions of the proton. Projected precision of data analyzed to date from Run-9 are shown.Comment: 8 pages, 5 figures, Proceedings of the SPIN2010 conference (Juelich, Germany, 2010