Experimental analysis of dense multipath components in an industrial environment

This work presents an analysis of dense multipath components (DMC) in an industrial workshop. Radio channel sounding was performed with a vector network analyzer and virtual antenna arrays. The specular and dense multipath components were estimated with the RiMAX algorithm. The DMC covariance structure of the RiMAX data model was validated. Two DMC parameters were studied: the distribution of radio channel power between specular and dense multipath, and the DMC reverberation time. The DMC power accounted for 23% to 70% of the total channel power. A significant difference between DMC powers in line-of-sight and nonline-of-sight was observed, which can be largely attributed to the power of the line-of-sight multipath component. In agreement with room electromagnetics theory, the DMC reverberation time was found to be nearly constant. Overall, DMC in the industrial workshop is more important than in office environments: it occupies a fraction of the total channel power that is 4% to 13% larger. The industrial environment absorbs on average 29% of the electromagnetic energy compared to 45%-51% for office environments in literature: this results in a larger reverberation time in the former environment. These findings are explained by the highly cluttered and metallic nature of the workshop

Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen

We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating Cmca-12 structure to the metallic Cmca structure at around 375 GPa. The $GW$ band gap of Cmca-12 closes at roughly the same pressure. In the dynamic DMC phase diagram, which includes the effects of zero-point energy, the Cmca-12 structure remains stable up to 430 GPa, well above the pressure at which the $GW$ band gap closes. Our results predict that the semimetallic state observed experimentally at around 360 GPa [Phys. Rev. Lett. {\bf 108}, 146402 (2012)] may correspond to the Cmca-12 structure near the pressure at which the band gap closes. The dynamic DMC phase diagram indicates that the hexagonal close packed $P6_3/m$ structure, which has the largest band gap of the insulating structures considered, is stable up to 220 GPa. This is consistent with recent X-ray data taken at pressures up to 183 GPa [Phys. Rev. B {\bf 82}, 060101(R) (2010)], which also reported a hexagonal close packed arrangement of hydrogen molecules

Fixed-node diffusion Monte Carlo study of the structures of m-benzyne

Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration self-consistent field trial wave functions which are constructed from a carefully selected 8-electrons-in-8-orbitals complete active space [CAS(8,8)], with CSF coefficients that are reoptimized in the presence of a Jastrow factor. The DMC calculations show that the monocyclic structure is lower in energy than the bicyclic structure by 1.9(2) kcal/mole, in excellent agreement with the best coupled cluster results.Comment: 5 pages, 2 figures. to be published in JC

Analysis of CMB foregrounds using a database for Planck

Within the scope of the Planck IDIS (Integrated Data Information System) project we have started to develop the data model for time-ordered data and full-sky maps. The data model is part of the Data Management Component (DMC), a software system designed according to a three-tier architecture which allows complete separation between data storage and processing. The DMC is already being used for simulation activities and the modeling of some foreground components. We have ingested several Galactic surveys into the database and used the science data-access interface to process the data. The data structure for full-sky maps utilises the HEALPix tessellation of the sphere. We have been able to obtain consistent measures of the angular power spectrum of the Galactic radio continuum emission between 408 MHz and 2417 MHz.Comment: 7 pages, 6 figures. To appear in the Proceedings of the MPA/ESO/MPE Joint Astronomy Conference "Mining The Sky

Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS

In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function dictate the magnitude of the fixed-node (FN) error. Within standard DMC implementations, they emanate from short multideterminant expansions, \textit{stochastically} optimized in the presence of a Jastrow factor. Here, following a recent proposal, we follow an alternative route by considering the nodes of selected configuration interaction (sCI) expansions built with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm. In contrast to standard implementations, these nodes can be \textit{systematically} and \textit{deterministically} improved by increasing the size of the sCI expansion. The present methodology is used to investigate the properties of the transition metal sulfide molecule FeS. This apparently simple molecule has been shown to be particularly challenging for electronic structure theory methods due to the proximity of two low-energy quintet electronic states of different spatial symmetry. In particular, we show that, at the triple-zeta basis set level, all sCI results --- including those extrapolated at the full CI (FCI) limit --- disagree with experiment, yielding an electronic ground state of $^{5}\Sigma^+$ symmetry. Performing FN-DMC simulation with sCI nodes, we show that the correct $^{5}\Delta$ ground state is obtained if sufficiently large expansions are used. Moreover, we show that one can systematically get accurate potential energy surfaces and reproduce the experimental dissociation energy as well as other spectroscopic constants.Comment: 8 pages, 2 figure and 4 table