Sensitivity to alpha-variation in ultracold atomic-scattering experiments

We present numerical calculations for cesium and mercury to estimate the sensitivity of the scattering length to the variation of the fine structure constant alpha. The method used follows ideas Chin and Flambaum [Phys. Rev. Lett. 96, 230801 (2006)], where the sensitivity to the variation of the electron to proton mass ratio, beta, was considered. We demonstrate that for heavy systems, the sensitivity to variation of alpha is of the same order of magnitude as to variation of beta. Near narrow Feshbach resonances the enhancement of the sensitivity may exceed nine orders of magnitude.Comment: 5 pages, 1 figur

Convergence of the Many-Body Expansion of Interaction Potentials: From van der Waals to Covalent and Metallic Systems

The many-body expansion of the interaction potential between atoms and molecules is analyzed in detail for different types of interactions involving up to seven atoms. Elementary clusters of Ar, Na, Si, and, in particular, Au are studied, using first-principles wave-function- and density-functional-based methods to obtain the individual n-body contributions to the interaction energies. With increasing atom number the many-body expansion converges rapidly only for long-range weak interactions. Large oscillatory behavior is observed for other types of interactions. This is consistent with the fact that Au clusters up to a certain size prefer planar structures over the more compact three-dimensional Lennard-Jones-type structures. Several Au model potentials and semi-empirical PM6 theory are investigated for their ability to reproduce the quantum results. We further investigate small water clusters as prototypes of hydrogen-bonded systems. Here, the many-body expansion converges rapidly, reflecting the localized nature of the hydrogen bond and justifying the use of two-body potentials to describe water-water interactions. The question of whether electron correlation contributions can be successfully modeled by a many-body interaction potential is also addressed

Relativistic study of the nuclear anapole moment effects in diatomic molecules

Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density functional theory and accounting for core polarization effects. Heavy diatomic molecules are good candidates for the successful measurement of the nuclear anapole moment, which is the dominant NSD parity violation term in heavy elements. Improved results for the molecules studied in our previous publication [Borschevsky et al., Phys. Rev. A 85, 052509 (2012)] are presented along with the calculations for a number of new promising candidates for the nuclear anapole measurements.Comment: 7 pages, 1 figure. arXiv admin note: substantial text overlap with arXiv:1209.4282, arXiv:1201.058

Homogeneous Gold Catalysis through Relativistic Effects: Addition of Water to Propyne

In the catalytic addition of water to propyne the Au(III) catalyst is not stable under non-relativistic conditions and dissociates into a Au(I) compound and Cl2. This implies that one link in the chain of events in the catalytic cycle is broken and relativity may well be seen as the reason why Au(III) compounds are effective catalysts.Comment: 12 pages, 3 figures, 1 tabl

Enhanced Sensitivity to the Time Variation of the Fine-Structure Constant and mp/mem_p/m_e in Diatomic Molecules: A Closer Examination of Silicon Monobromide

Recently it was pointed out that transition frequencies in certain diatomic molecules have an enhanced sensitivity to variations in the fine-structure constant $\alpha$ and the proton-to-electron mass ratio $m_p/m_e$ due to a near cancellation between the fine-structure and vibrational interval in a ground electronic multiplet [V.~V.~Flambaum and M.~G.~Kozlov, Phys. Rev. Lett.~{\bf 99}, 150801 (2007)]. One such molecule possessing this favorable quality is silicon monobromide. Here we take a closer examination of SiBr as a candidate for detecting variations in $\alpha$ and $m_p/m_e$. We analyze the rovibronic spectrum by employing the most accurate experimental data available in the literature and perform \emph{ab initio} calculations to determine the precise dependence of the spectrum on variations in $\alpha$. Furthermore, we calculate the natural linewidths of the rovibronic levels, which place a fundamental limit on the accuracy to which variations may be determined.Comment: 8 pages, 2 figure

Strain bursts in plastically deforming Molybdenum micro- and nanopillars

Plastic deformation of micron and sub-micron scale specimens is characterized by intermittent sequences of large strain bursts (dislocation avalanches) which are separated by regions of near-elastic loading. In the present investigation we perform a statistical characterization of strain bursts observed in stress-controlled compressive deformation of monocrystalline Molybdenum micropillars. We characterize the bursts in terms of the associated elongation increments and peak deformation rates, and demonstrate that these quantities follow power-law distributions that do not depend on specimen orientation or stress rate. We also investigate the statistics of stress increments in between the bursts, which are found to be Weibull distributed and exhibit a characteristic size effect. We discuss our findings in view of observations of deformation bursts in other materials, such as face-centered cubic and hexagonal metals.Comment: 14 pages, 8 figures, submitted to Phil Ma

Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Many-body perturbation theory at the $G_0W_0$ level is employed to study the electronic properties of poly(\emph{para}-phenylene) (PPP) on graphene. Analysis of the charge density and the electrostatic potential shows that the polymer-surface interaction gives rise to the formation of only weak surface dipoles with no charge transfer between the polymer and the surface. In the local-density approximation (LDA) of density-functional theory, the band structure of the combined system appears as a superposition of the eigenstates of its constituents. Consequently, the LDA band gap of PPP remains unchanged upon adsorption onto graphene. $G_0W_0$ calculations, however, renormalize the electronic levels of the weakly physisorbed polymer. Thereby, its band gap is considerably reduced compared to that of the isolated PPP chain. This effect can be understood in terms of image charges induced in the graphene layer, which allows us to explain the quasi-particle gap of PPP versus polymer-graphene distance by applying a classical image-potential model. For distances below 4.5 {\AA}, however, deviations from this simple classical model arise which we qualitatively explain by taking into account the polarizablity of the adsorbate. For a quantitative description with predictive power, however, we emphasize the need for an accurate ab-initio description of the electronic structure for weakly coupled systems at equilibrium bonding distances.Comment: 9 pages, 11 figure

The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury

A many-body expansion for mercury clusters of the form E = \sum_{i<j}\Delta \epsilon_{ij} + \sum_{i<j<k}\Delta \epsilon_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the solid state. Even for smaller cluster sizes (up to n=6), where van der Waals forces still dominate, one observes bad convergence behaviour. For solid mercury the convergence of the many-body expansion can dramatically be improved by an incremental procedure within an embedded cluster approach. Here one adds the coupled cluster many-body electron correlation contributions of the embedded cluster to the bulk HF energy. In this way we obtain a cohesive energy (not corrected for zero-point vibration) of 0.79 eV in perfect agreement with the experimental value.Comment: 10 pages, 3 figures, accepted PR