1,179 research outputs found
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
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
Enhanced Sensitivity to the Time Variation of the Fine-Structure Constant and 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 and the proton-to-electron mass ratio 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 and . 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 . 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
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
The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r^4) scaling
Tensor hypercontraction is a method that allows the representation of a
high-rank tensor as a product of lower-rank tensors. In this paper, we show how
tensor hypercontraction can be applied to both the electron repulsion integral
(ERI) tensor and the two-particle excitation amplitudes used in the parametric
reduced density matrix (pRDM) algorithm. Because only O(r) auxiliary functions
are needed in both of these approximations, our overall algorithm can be shown
to scale as O(r4), where r is the number of single-particle basis functions. We
apply our algorithm to several small molecules, hydrogen chains, and alkanes to
demonstrate its low formal scaling and practical utility. Provided we use
enough auxiliary functions, we obtain accuracy similar to that of the
traditional pRDM algorithm, somewhere between that of CCSD and CCSD(T).Comment: 11 pages, 1 figur
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
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