Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential for a self-consistent calculation of the ground state properties of a number of van der Waals complexes as well as crystalline silicon. For the latter, where little or no van der Waals interaction is expected, we find that the results are mostly determined by semilocal exchange and correlation as in standard generalized gradient approximations (GGA), with the fully nonlocal term giving little effect. On the other hand, our results for the van der Waals complexes show that the self-consistency has little effect at equilibrium separations. This finding validates previous calculations with the same functional that treated the fully nonlocal term as a post GGA perturbation. A comparison of our results with wave-function calculations demonstrates the usefulness of our approach. The exchange-correlation potential also allows us to calculate Hellmann-Feynman forces, hence providing the means for efficient geometry relaxations as well as unleashing the potential use of other standard techniques that depend on the self-consistent charge distribution. The nature of the van der Waals bond is discussed in terms of the self-consistent bonding charge.Comment: submitted to Phys. Rev.

Universality versus material dependence of fluctuation forces between metallic wires

We calculate the Casimir interaction between two parallel wires and between a wire and a metall plate. The dielectric properties of the objects are described by the plasma, Drude and perfect metal models. We find that at asymptotically large separation interactions involving plasma wires and/or plates are independent of the material properties, but depend on the dc conductivity $\sigma$ for Drude wires. Counterintuitively, at intermediate separations the interaction involving Drude wires can become independent of $\sigma$. At smaller separations, we compute the interaction numerically and observe an approach to the proximity approximation

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and compare the binding of a pair of nanotubes as well as in a nanotube crystal. To analyze the interaction and determine the importance of morphology, we furthermore compare results of our ab initio calculations with a simple analytical result that we obtain for a pair of well-separated nanotubes. In contrast to traditional density functional theory calculations, the vdW-DF study predicts an intertube vdW bonding with a strength that is consistent with recent observations for the interlayer binding in graphitics. It also produce a nanotube wall-to-wall separation which is in very good agreement with experiments. Moreover, we find that the vdW-DF result for the nanotube-crystal binding energy can be approximated by a sum of nanotube-pair interactions when these are calculated in vdW-DF. This observation suggests a framework for an efficient implementation of quantum-physical modeling of the CNT bundling in more general nanotube bundles, including nanotube yarn and rope structures.Comment: 10 pages, 4 figure

Collective charge fluctuations and Casimir interactions for quasi one-dimensional metals

We investigate the Casimir interaction between two parallel metallic cylinders and between a metallic cylinder and plate. The material properties of the metallic objects are implemented by the plasma, Drude and perfect metal model dielectric functions. We calculate the Casimir interaction numerically at all separation distances and analytically at large separations. The large-distance asymptotic interaction between one plasma cylinder parallel to another plasma cylinder or plate does not depend on the material properties, but for a Drude cylinder it depends on the dc conductivity $\sigma$. At intermediate separations, for plasma cylinders the asymptotic interaction depends on the plasma wave length $\lambda_{\rm p}$ while for Drude cylinders the Casimir interaction can become independent of the material properties. We confirm the analytical results by the numerics and show that at short separations, the numerical results approach the proximity force approximation

Andreev bound states and tunneling characteristics of a non-centrosymmetric superconductor

The tunneling characteristics of planar junctions between a normal metal and a non-centrosymmetric superconductor like CePt3Si are examined. It is shown that the superconducting phase with mixed parity can give rise to characteristic zero-bias anomalies in certain junction directions. The origin of these zero-bias anomalies are Andreev bound states at the interface. The tunneling characteristics for different directions allow to test the structure of the parity-mixed pairing state.Comment: 4 pages, 3 figure

D-Wave Superconductors near Surfaces and Interfaces: A Scattering Matrix Approach within the Quasiclassical Technique

A recently developed method [A. Shelankov and M. Ozana, Phys. Rev. B 61, 7077 (2000)] is applied to investigate d-wave superconductors in the vicinity of (rough) surfaces. While this method allows the incorporation of arbitrary interfaces into the quasiclassical technique, we discuss, as examples, diffusive surfaces and boundaries with small tilted mirrors (facets). The properties of the surface enter via the scattering matrix in the boundary condition for the quasiclassical Green's function. The diffusive surface is described by an ensemble of random scattering matrices. We find that the fluctuations of the density of states around the average are small; the zero bias conductance peak broadens with increasing disorder. The faceted surface is described in the model where the scattering matrix couples m in- and m out-trajectories (m>=2). No zero bias conductance peak is found for [100] surfaces; the relation to the model of Fogelstrom et al. [Phys. Rev. Lett. 79, 281 (1997)] is discussed.Comment: RevTeX, 19 pages, 18 figure

Quasiparticle thermal conductivity in the vortex state of high-Tc_c cuprates

We present the results of a microscopic calculation of the longitudinal thermal conductivity, $\kappa$, of a d-wave superconductor in the mixed state. Our results show an increase in the thermal conductivity with the applied field at low temperatures, and a decrease followed by a nearly field independent $\kappa(H)$ at higher temperatures, in qualitative agreement with the experimental results. We discuss the relationship between the slope of the superconducting gap and the plateau in $\kappa(H)$.Comment: 4 pages, 3 figures, very minor changes to text, published versio

Theory of charge transport in diffusive normal metal / unconventional singlet superconductor contacts

We analyze the transport properties of contacts between unconventional superconductor and normal diffusive metal in the framework of the extended circuit theory. We obtain a general boundary condition for the Keldysh-Nambu Green's functions at the interface that is valid for arbitrary transparencies of the interface. This allows us to investigate the voltage-dependent conductance (conductance spectrum) of a diffusive normal metal (DN)/ unconventional singlet superconductor junction in both ballistic and diffusive cases. For d-wave superconductor, we calculate conductance spectra numerically for different orientations of the junctions, resistances, Thouless energies in DN, and transparencies of the interface. We demonstrate that conductance spectra exhibit a variety of features including a $V$-shaped gap-like structure, zero bias conductance peak (ZBCP) and zero bias conductance dip (ZBCD). We show that two distinct mechanisms: (i) coherent Andreev reflection (CAR) in DN and (ii) formation of midgap Andreev bound state (MABS) at the interface of d-wave superconductors, are responsible for ZBCP, their relative importance being dependent on the angle $\alpha$ between the interface normal and the crystal axis of d-wave superconductors. For $\alpha=0$, the ZBCP is due to CAR in the junctions of low transparency with small Thouless energies, this is similar to the case of diffusive normal metal / insulator /s-wave superconductor junctions. With increase of $\alpha$ from zero to $\pi/4$, the MABS contribution to ZBCP becomes more prominent and the effect of CAR is gradually suppressed. Such complex spectral features shall be observable in conductance spectra of realistic high-$T_c$ junctions at very low temperature

A Revised Design for Microarray Experiments to Account for Experimental Noise and Uncertainty of Probe Response

Background Although microarrays are analysis tools in biomedical research, they are known to yield noisy output that usually requires experimental confirmation. To tackle this problem, many studies have developed rules for optimizing probe design and devised complex statistical tools to analyze the output. However, less emphasis has been placed on systematically identifying the noise component as part of the experimental procedure. One source of noise is the variance in probe binding, which can be assessed by replicating array probes. The second source is poor probe performance, which can be assessed by calibrating the array based on a dilution series of target molecules. Using model experiments for copy number variation and gene expression measurements, we investigate here a revised design for microarray experiments that addresses both of these sources of variance. Results Two custom arrays were used to evaluate the revised design: one based on 25 mer probes from an Affymetrix design and the other based on 60 mer probes from an Agilent design. To assess experimental variance in probe binding, all probes were replicated ten times. To assess probe performance, the probes were calibrated using a dilution series of target molecules and the signal response was fitted to an adsorption model. We found that significant variance of the signal could be controlled by averaging across probes and removing probes that are nonresponsive or poorly responsive in the calibration experiment. Taking this into account, one can obtain a more reliable signal with the added option of obtaining absolute rather than relative measurements. Conclusion The assessment of technical variance within the experiments, combined with the calibration of probes allows to remove poorly responding probes and yields more reliable signals for the remaining ones. Once an array is properly calibrated, absolute quantification of signals becomes straight forward, alleviating the need for normalization and reference hybridizations

Non-Equilibrium Quasiclassical Theory for Josephson Structures

We present a non-equilibrium quasiclassical formalism suitable for studying linear response ac properties of Josephson junctions. The non-equilibrium self-consistency equations are satisfied, to very good accuracy, already in zeroth iteration. We use the formalism to study ac Josephson effect in a ballistic superconducting point contact. The real and imaginary parts of the ac linear conductance are calculated both analytically (at low frequencies) and numerically (at arbitrary frequency). They show strong temperature, frequency, and phase dependence. Many anomalous properties appear near phi = pi. We ascribe them to the presence of zero energy bound states.Comment: 11 pages, 9 figures, Final version to appear in PR