We present first principles calculations for the conductance of a hydrogen molecule bridging a pair of Pt electrodes. The transmission function has a wide plateau with T approximately 1 which extends across the Fermi level and indicates the existence of a single, robust conductance channel with nearly perfect transmission. Through a detailed Wannier function analysis we show that the H(2) bondi...

We use the nonequilibrium dynamical mean-field theory formalism to compute equilibrium and resonant inelastic x-ray scattering (RIXS) signal of a strongly interacting fermionic lattice model with coupling dispersionless phonons total charge on given site. In atomic limit, this produces phonon subbands in spectral function, but not RIXS signal. Electron hopping processes however result phonon-re...

We derive a theory for transmission through disordered finite superlattices in which the interface roughness scattering is treated by disorder averaging. This procedure permits efficient calculation of the transmission through samples with large cross-sections. These calculations can be performed utilizing either the Keldysh or the Landauer-Büttiker transmission formalisms, both of which yield ...

The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary transformations, carrying a large degree of arbitrariness. We have developed a localization algorithm that allows one to iteratively transform the extended Bloch...

Correlated ab initio electronic structure calculations are reported for the polymers lithium hydride chain [LiH]∞ and beryllium hydride [Be2H4]∞. First, employing a Wannier-function-based approach, the systems are studied at the Hartree-Fock level, by considering chains, simulating the infinite polymers. Subsequently, for the model system [LiH]∞, the correlation effects are computed by consider...

We have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14, 2745 (2002)] and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu (111) surface. In the Co impurity case, we have...

We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate that the characterization of metals and insulators by the decay properties of their respective density matrices does not only apply to non-interacting, but a...

We derive a ``Wannier-Hubbard'' model consisting of an array overlapping atomic orbitals interacting via local Coulomb interaction. Transforming to orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated ferromagnetic direct exchange, among others. numerically study one-dimensional version at half-filling using dens...