Spin entanglement in atoms and molecules

We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of the electronic system. Although the concurrence for an interacting systems is a highly nonlocal functional of the density, it does have a simple, albeit approximate expression in terms of Kohn-Sham orbitals. We show that the electron localization function -- well known in quantum chemistry as a descriptor of atomic shells and molecular bonds -- can be reinterpreted in terms of the ratio of the local entanglement length of the inhomogeneous system to the entanglement length of a homogenous system at the same density. We find that the spin entanglement is remarkably enhanced in atomic shells and molecular bonds

Ab initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine

We present a fully ab initio, non-perturbative description of the optical limiting properties of a metal-free phthalocyanine, by simulating the effects of a broadband electric field of increasing intensity. The results confirm reverse saturable absorption as leading mechanism for optical limiting phenomena in this system and reveal that a number of dipole-forbidden excitations are populated by excited-state absorption, at more intense external fields. The excellent agreement with the experimental data supports our approach as a powerful tool to predict optical limiting, in view of applications

An exact Coulomb cutoff technique for supercell calculations

We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed cutoffs are functions in Fourier space, that are used as a multiplicative factor to screen the bare Coulomb interaction. The functions are analytic everywhere but in a sub-domain of the Fourier space that depends on the periodic dimensionality. We show that the divergences that lead to the non-analytical behaviour can be exactly cancelled when both the ionic and the Hartree potential are properly screened. This technique is exact, fast, and very easy to implement in already existing supercell codes. To illustrate the performance of the new scheme, we apply it to the case of the Coulomb interaction in systems with reduced periodicity (as one-dimensional chains and layers). For those test cases we address the impact of the cutoff in different relevant quantities for ground and excited state properties, namely: the convergence of the ground state properties, the static polarisability of the system, the quasiparticle corrections in the GW scheme and in the binding energy of the excitonic states in the Bethe-Salpeter equation. The results are very promising.Comment: Submitted to Physical Review B on Dec 23rd 200

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.Comment: Accepted for publication on JPC, March 09th 200

Reliability of knee joint position sense measurement: a comparison between goniometry and image capture methods

Aims: Evaluate the intra-rater and inter-rater reliability of hand-held goniometry compared to image capture (IMC) in the assessment of joint position sense (JPS) in healthy participants. Methodology: Repeated-measures observational study design was undertaken with 36 asymptomatic university students of both genders aged between 18 to 45 years. JPS in the knee was assessed by two assessors over two sessions (one-week interval) using hand-held goniometry and IMC methods. Joint position sense was assessed at four target knee flexion angles. Intra- and inter-rater reliability was assessed with absolute error (AE), relative error (RE) and intra-class correlation coefficient. Findings: Inter-rater reliability for goniometry was poor to substantial (ICC: 0.00 to 0.64) and was poor to moderate (ICC: 0.00 to 0.47) for IMC. Intra-rater reliability for goniometry was poor to moderate (ICC: 0.00 to 0.42) and poor to moderate for IMC (ICC: 0.00 to 0.41). AE for goniometry ranged from 3.2° to 8.6°, with RE from 0.1°-8.3°. For IMC, AE for goniometry was 5.3° to 12.5°, with RE ranging from 0.1° to 11.1°. Principal Conclusions: Neither goniometry nor IMC appeared superior to the other in JPS assessment. Caution should be made when considering the reliability for goniometry and IMC before clinical assessment is made

Mouthiers-sur-Boëme, Chez les Rois

Chez les Rois est un gisement de référence de l'Aurignacien charentais et un des rares gisements aurignaciens européens à avoir livré des restes humains en place. Fouillé entre 1930 et 1939 par Potut et entre 1948 et 1952 par Mouton et Joffroy (1958), ce gisement a fait l'objet d'un sondage en 2005 et d'une fouille programmée entre 2006 et 2008 (d'Errico et Vanhaeren 2005, 2006, 2007, 2008). Cette opération de terrain a fait suite à la reprise de l'étude des restes humains et du matériel archéologique issus des fouilles Mouton et Joffroy ainsi qu'à sa datation (Ramirez Rozzi et al. sous presse). L'objectif des nouvelles fouilles était de préciser l'attribution culturelle des assemblages, la chronologie et nature de l'occupation aurignacienne ainsi que l'affiliation taxinomique des groupes humains qui ont fréquenté le site

Functional ecology of soil microbial communities along a glacier forefield in Tierra del Fuego (Chile)

A previously established chronosequence from Pia Glacier forefield in Tierra del Fuego (Chile) containing soils of different ages (from bare soils to forest ones) is analyzed. We used this chronosequence as framework to postulate that microbial successional development would be accompanied by changes in functionality. To test this, the GeoChip functional microarray was used to identify diversity of genes involved in microbial carbon and nitrogen metabolism, as well as other genes related to microbial stress response and biotic interactions. Changes in putative functionality generally reflected succession-related taxonomic composition of soil microbiota. Major shifts in carbon fixation and catabolism were observed, as well as major changes in nitrogen metabolism. At initial microbial dominated succession stages, microorganisms could be mainly involved in pathways that help to increase nutrient availability, while more complex microbial transformations such as denitrification and methanogenesis, and later degradation of complex organic substrates, could be more prevalent at vegetated successional states. Shifts in virus populations broadly reflected changes in microbial diversity. Conversely, stress response pathways appeared relatively well conserved for communities along the entire chronosequence. We conclude that nutrient utilization is likely the major driver of microbial succession in these soils. [Int Microbiol 19(3):161-173 (2016)]Keywords: Functional genes · antibiotic resistance · GeoChip microarray · primary succession · chronosequenc

Modal Analysis and Coupling in Metal-Insulator-Metal Waveguides

This paper shows how to analyze plasmonic metal-insulator-metal waveguides using the full modal structure of these guides. The analysis applies to all frequencies, particularly including the near infrared and visible spectrum, and to a wide range of sizes, including nanometallic structures. We use the approach here specifically to analyze waveguide junctions. We show that the full modal structure of the metal-insulator-metal (MIM) waveguides--which consists of real and complex discrete eigenvalue spectra, as well as the continuous spectrum--forms a complete basis set. We provide the derivation of these modes using the techniques developed for Sturm-Liouville and generalized eigenvalue equations. We demonstrate the need to include all parts of the spectrum to have a complete set of basis vectors to describe scattering within MIM waveguides with the mode-matching technique. We numerically compare the mode-matching formulation with finite-difference frequency-domain analysis and find very good agreement between the two for modal scattering at symmetric MIM waveguide junctions. We touch upon the similarities between the underlying mathematical structure of the MIM waveguide and the PT symmetric quantum mechanical pseudo-Hermitian Hamiltonians. The rich set of modes that the MIM waveguide supports forms a canonical example against which other more complicated geometries can be compared. Our work here encompasses the microwave results, but extends also to waveguides with real metals even at infrared and optical frequencies.Comment: 17 pages, 13 figures, 2 tables, references expanded, typos fixed, figures slightly modifie