The GW space-time method for the self-energy of large systems

We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a representation of the Green function G and the screened Coulomb interaction W in the real-space and imaginary-time domain, which allows a more efficient computation of the self-energy approximation Sigma = iGW. For intermediate steps we freely change between representations in real and reciprocal space on the one hand, and imaginary time and imaginary energy on the other, using fast Fourier transforms. The power of the method is demonstrated using the example of Si with artificially increased unit cell sizes. (C) 1999 Elsevier Science B.V

Formation and Evolution of Single Molecule Junctions

We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each link, maximum elongation and formation probability increase with molecular length, strongly suggesting that processes other than just metal-molecule bond breakage play a key role in junction evolution under stress. Density functional theory calculations of adiabatic trajectories show sequences of atomic-scale changes in junction structure, including shifts in attachment point, that account for the long conductance plateau lengths observed.Comment: 10 pages, 4 figures, submitte

Density-relaxation part of the self energy

A comment is made on the large-cluster limit of the self-energy correction for the quasiparticle energy gap in silicon clusters presented by Serdar Ogut, James R. Chelikowsky and Steven G. Louie in Phys. Rev. Lett. 79, 1770 (1997)

Ab-initio Molecular Dynamics study of electronic and optical properties of silicon quantum wires: Orientational Effects

We analyze the influence of spatial orientation on the optical response of hydrogenated silicon quantum wires. The results are relevant for the interpretation of the optical properties of light emitting porous silicon. We study (111)-oriented wires and compare the present results with those previously obtained within the same theoretical framework for (001)-oriented wires [F. Buda {\it et al.}, {\it Phys. Rev. Lett.} {\bf 69}, 1272, (1992)]. In analogy with the (001)-oriented wires and at variance with crystalline bulk silicon, we find that the (111)-oriented wires exhibit a direct gap at ${\bf k}=0$ whose value is largely enhanced with respect to that found in bulk silicon because of quantum confinement effects. The imaginary part of the dielectric function, for the external field polarized in the direction of the axis of the wires, shows features that, while being qualitatively similar to those observed for the (001) wires, are not present in the bulk. The main conclusion which emerges from the present study is that, if wires a few nanometers large are present in the porous material, they are optically active independently of their specific orientation.Comment: 14 pages (plus 6 figures), Revte

Systematic vertex corrections through iterative solution of Hedin's equations beyond the it GW approximation

We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives rise to the GW approximation, is continued further, and an explicit formula for the vertex function from the second full cycle is given. Calculated excitation energies for a Hubbard Hamiltonian demonstrate the convergence of the iterative process and provide further strong justification for the GW approximation

Image states in metal clusters

The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium clusters up to 186 atoms, calculated in the GW approximation, where G is the Green's function and W is the dynamically screened Coulomb interaction, which by construction contains the dynamic long-range correlation effects that give rise to image effects. In addition, we find that image states are also subject to quantum confinement. To extrapolate our investigations to clusters in the mesoscopic size range, we propose a semiclassical model potential, which we test against our full GW results

Spin-ladders with spin gaps: A description of a class of cuprates

We investigate the magnetic properties of the Cu-O planes in stoichiometric Sr$_{n-1}$Cu$_{n+1}$O$_{2n}$ (n=3,5,7,...) which consist of CuO double chains periodically intergrown within the CuO$_2$ planes. The double chains break up the two-dimensional antiferromagnetic planes into Heisenberg spin ladders with $n_r=\frac{1}{2}(n-1)$ rungs and $n_l=\frac{1}{2}(n+1)$ legs and described by the usual antiferromagnetic coupling J inside each ladder and a weak and frustrated interladder coupling J$^\prime$. The resulting lattice is a new two-dimensional trellis lattice. We first examine the spin excitation spectra of isolated quasi one dimensional Heisenberg ladders which exhibit a gapless spectra when $n_r$ is even and $n_l$ is odd ( corresponding to n=5,9,...) and a gapped spectra when $n_r$ is odd and $n_l$ is even (corresponding to n=3,7,...). We use the bond operator representation of quantum $S=\frac{1}{2}$ spins in a mean field treatment with self-energy corrections and obtain a spin gap of $\approx \frac{1}{2} J$ for the simplest single rung ladder (n=3), in agreement with numerical estimates.Comment: 21 pages, 5 figures upon request, REVTEX, ETH-TH/93-3

Enhancement of superconducting correlation due to interlayer tunneling.

Interlayer single particle tunneling between the $Cu-O$ layers suppress the in-plane short range magnetic order (which is modeled as spin density wave (SDW) insulator). Doping over the SDW state kills perfect nesting of the Fermi surface (FS) in certain directions and hence SDW gap reduces to zero in those directions of the FS. Coupling between the planes through interlayer tunneling ($t_{\perp}$) further suppresses the in-plane magnetic SDW-gap and hence becomes anisotropic. Superconductivity arises in the gapless regions of the FS under the `modified spin bag' mechanism. We show that the highest $T_c$ can only be obtained for non-zero $t_{\perp}$ based on this mechanism.Comment: 17 pages, latex, 3 figures available on request