Excitonic effects in the optical properties of CdSe nanowires

Using a first-principle approach beyond density functional theory we calculate the electronic and optical properties of small diameter CdSe nanowires.Our results demonstrate how some approximations commonly used in bulk systems fail at this nano-scale level and how indispensable it is to include crystal local fields and excitonic effects to predict the unique optical properties of nanowires. From our results, we then construct a simple model that describes the optical gap as a function of the diameter of the wire, that turns out to be in excellent agreement with experiments for intermediate and large diameters.Comment: submitte

Low-density silicon allotropes for photovoltaic applications

Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping crystal structure prediction method. The algorithm was optimized to specifically investigate the hitherto barely explored low-density regime of the silicon phase diagram by imitating the guest-host concept of clathrate compounds. In total 44 metastable phases are presented, of which 11 exhibit direct or quasi-direct band-gaps in the range of $\approx$1.0-1.8 eV, close to the optimal Shockley-Queisser limit of $\approx$1.4 eV, with a stronger overlap of the absorption spectra with the solar spectrum compared to conventional diamond silicon. Due to the structural resemblance to known clathrate compounds it is expected that the predicted phases can be synthesized

Density-based mixing parameter for hybrid functionals

A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major problem still remains, related to the use of one single mixing parameter for all materials. Guided by physical arguments that connect the mixing parameter to the dielectric properties of the solid, and ultimately to its band gap, we propose a method to calculate this parameter from the electronic density alone. This method is able to cut significantly the error of traditional hybrid functionals for large and small gap materials, while retaining a good description of structural properties. Moreover, its implementation is simple and leads to a negligible increase of the computational time.Comment: submitte

Knowledge Acquisition by Networks of Interacting Agents in the Presence of Observation Errors

In this work we investigate knowledge acquisition as performed by multiple agents interacting as they infer, under the presence of observation errors, respective models of a complex system. We focus the specific case in which, at each time step, each agent takes into account its current observation as well as the average of the models of its neighbors. The agents are connected by a network of interaction of Erd\H{o}s-Renyi or Barabasi-Albert type. First we investigate situations in which one of the agents has a different probability of observation error (higher or lower). It is shown that the influence of this special agent over the quality of the models inferred by the rest of the network can be substantial, varying linearly with the respective degree of the agent with different estimation error. In case the degree of this agent is taken as a respective fitness parameter, the effect of the different estimation error is even more pronounced, becoming superlinear. To complement our analysis, we provide the analytical solution of the overall behavior of the system. We also investigate the knowledge acquisition dynamic when the agents are grouped into communities. We verify that the inclusion of edges between agents (within a community) having higher probability of observation error promotes the loss of quality in the estimation of the agents in the other communities.Comment: 10 pages, 7 figures. A working manuscrip

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA functionals are also potentially more interesting for the electronic structure, in particular, when the potential is nonmultiplicative (i.e., when MGGAs are implemented in the generalized Kohn-Sham framework), which may help to get more accurate bandgaps. Here, we show that the calculation of bandgap of solids with MGGA functionals can also be done very accurately in a non-self-consistent manner. This scheme uses only the total energy and can, therefore, be very useful when the self-consistent implementation of a particular MGGA functional is not available. Since self-consistent MGGA calculations may be difficult to converge, the non-self-consistent scheme may also help to speed up the calculations. Furthermore, it can be applied to any other types of functionals, for which the implementation of the corresponding potential is not trivial

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons

The van der Waals dispersion coefficients of a set of polycyclic aromatic hydrocarbons, ranging in size from the single-cycle benzene to circumovalene (C66H20), are calculated with a real-time propagation approach to time-dependent density functional theory (TDDFT). In the non-retarded regime, the Casimir-Polder integral is employed to obtain C6, once the dynamic polarizabilities have been computed at imaginary frequencies with TDDFT. On the other hand, the numerical coefficient that characterizes the fully retarded regime is obtained from the static polarizabilities. This ab initio strategy has favorable scaling with the size of the system - as demonstrated by the size of the reported molecules - and can be easily extended to obtain higher order van der Waals coefficients.Comment: submitted to J. Chem. Phy

Occult Intraamniotic Infection at the Time of Midtrimester Genetic Amniocentesis: A Reassessment

Objective: The objective of this study was to reevaluate the incidence of occult early midtrimester intraamniotic infection in asymptomatic patients at the time of genetic amniocentesis

Grapevine yellows diseases in Spain: eight years survey of disease spread and molecular characterization of phytoplasmas involved.

Among grapevine yellows phytoplasma diseases in Europe, flavescence dor\ue9e (FD) is the most devastating and in the last decade has reached Spanish vineyards, mainly in Catalonia. An eight-year survey was carried out in the areas where the disease has spread (Alt Empord\ue0, Catalonia, Northern Spain) and in the remaining vine-growing areas of Catalonia. Sequence analyses of a portion of the 16S-23S ribosomal DNA cistron, from selected grapevine samples from Catalonia, showed that the phytoplasmas involved in grapevine yellows belong to 16S ribosomal subgroups V-D (flavescence dor\ue9e, FD) and XII-A (bois noir, BN). A set of Spanish FD isolates collected during these years were further studied by RFLP analyses of the 16S-23S ribosomal DNA fragment, as well as the rpS3 and SecY genes. All the FD phytoplasma strains studied were related to phytoplasmas belonging to ribosomal protein subgroup rp-E

Detection and nudge-intervention on sensitive information in social networks

[EN] Detecting sensitive information considering privacy is a relevant issue on Online Social Networks (OSNs). It is often difficult for users to manage the privacy associated with their posts on social networks taking into account all the possible consequences. The aim of this work is to provide information about the sensitivity of the content of a publication when a user is going to share it in OSN. For this purpose, we developed a privacy-assistant agent that detects sensitive information. Based on this information, the agent provides a message through a nudge mechanism warning about the possible risks of sharing the message. To avoid being annoying, the agent also considers the user's previous behaviour (e.g. if he previously ignored certain nudges) and adapts the messages it sends to give more relevance to those categories that are more important to the user from the point of view of the privacy risk. This agent was integrated into the social network Pesedia. We analysed the performance of different models to detect a set of sensitive categories (i.e. location, medical, drug/alcohol, emotion, personal attacks, stereotyping, family and association details, personal details and personally identifiable information) in a dataset of tweets in Spanish. The model that obtained the best results (i.e. F1 and accuracy) and that was finally integrated into the privacy-assistant agent was transformer-based.This work is supported by the Spanish Government project TIN2017-89156-R.Alemany, J.; Botti-Cebriá, V.; Del Val Noguera, E.; García-Fornes, A. (2022). Detection and nudge-intervention on sensitive information in social networks. Logic Journal of IGPL. 30(6):942-953. https://doi.org/10.1093/jigpal/jzac00494295330

High-throughput search of ternary chalcogenides for p-type transparent electrodes

Delafossite crystals are fascinating ternary oxides that have demonstrated transparent conductivity and ambipolar doping. Here we use a high-throughput approach based on density functional theory to find delafossite and related layered phases of composition ABX(2), where A and B are elements of the periodic table, and X is a chalcogen (O, S, Se, and Te). From the 15 624 compounds studied in the trigonal delafossite prototype structure, 285 are within 50 meV/atom from the convex hull of stability. These compounds are further investigated using global structural prediction methods to obtain their lowest-energy crystal structure. We find 79 systems not present in the materials project database that are thermodynamically stable and crystallize in the delafossite or in closely related structures. These novel phases are then characterized by calculating their band gaps and hole effective masses. This characterization unveils a large diversity of properties, ranging from normal metals, magnetic metals, and some candidate compounds for p-type transparent electrodes