Accurate nonrelativistic ground-state energies of 3d transition metal atoms

We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method (Configuration Interaction using a Perturbative Selection made Iteratively) and including the most prominent determinants of the full CI expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. The FN-DMC/(CIPSI nodes) ground-state energies presented here are, to the best of our knowledge, the most accurate values reported so far. Thanks to the variational property of FN-DMC total energies, the results also provide lower bounds for the absolute value of all-electron correlation energies, $|E_c|$.Comment: 5 pages, 3 table

Resonant hyper-Raman scattering in spherical quantum dots

A theoretical model of resonant hyper-Raman scattering by an ensemble of spherical semiconductor quantum dots has been developed. The electronic intermediate states are described as Wannier-Mott excitons in the framework of the envelope function approximation. The optical polar vibrational modes of the nanocrystallites (vibrons) and their interaction with the electronic system are analized with the help of a continuum model satisfying both the mechanical and electrostatic matching conditions at the interface. An explicit expression for the hyper-Raman scattering efficiency is derived, which is valid for incident two-photon energy close to the exciton resonances. The dipole selection rules for optical transitions and Fr\"ohlich-like exciton-lattice interaction are derived: It is shown that only exciton states with total angular momentum $L=0,1$ and vibrational modes with angular momentum $l_p=1$ contribute to the hyper-Raman scattering process. The associated exciton energies, wavefunctions, and vibron frequencies have been obtained for spherical CdSe zincblende-type nanocrystals, and the corresponding hyper-Raman scattering spectrum and resonance profile are calculated. Their dependence on the dot radius and the influence of the size distribution on them are also discussed.Comment: 12 pages REVTeX (two columns), 2 tables, 8 figure

Active methodologies for deep learning in sustainable development goals

[EN] The general objective of this project was to improve the quality of student learning, from the point of view of a global objective, sustainable development, and therefore aligned with the SDGs (Sustainable Development Goals). It is intended that students achieve deep learning in this area, favouring the transfer of the knowledge acquired to their future professional and social life. This deep learning promotes the integral development of the student, not only from an academic point of view, but also social and ecological. Project Based Learning (PBL), as an active learning methodology, is being widely used as a deep learning strategy. In this project, it has been used in several subjects, from different degrees, schools, and campus. The learning strategies have been evaluated by means of a learning evaluation questionnaire (CEVEAPEU) before and after the application of the PBL. In addition, student satisfaction and generic skills (i.e. ethical, environmental and professional responsibility) have been assessed. The project aims to find a solution a specific real case, such as an environmental or social problem. The results show that PBL has favoured the cooperative work of students and has increased their motivation. The students could select the topics that interest them the most and that they consider important in their professional future. They have worked collaboratively and actively, planning the project, making decisions, implementing it, and evaluating it. The students have ¿acted¿ and the teachers have been advisors or guides, thus promoting intrinsic motivation. This active methodology has allowed students to learn in a collaborative and cooperative way, fostering their motivation and achieving deep learning in environmental aspects.The project of innovation and educational improvement in which this communication is framed has received financial support from the Institute of Education Sciences (ICE) of the Universitat Politècnica de València (UPV) Proyecto de Innovación y Mejora Educativa (PIME/19-20/174 ), Objetivo Agenda 2030 y UPV 2020: Aprendizaje ambiental profundo en la UPV.Romero Gil, I.; Paches Giner, MAV.; Sebastiá-Frasquet, M.; Hernández Crespo, C. (2021). Active methodologies for deep learning in sustainable development goals. IATED Academy. 5506-5513. https://doi.org/10.21125/inted.2021.1115S5506551

Multi-phonon Raman scattering in semiconductor nanocrystals: importance of non-adiabatic transitions

Multi-phonon Raman scattering in semiconductor nanocrystals is treated taking into account both adiabatic and non-adiabatic phonon-assisted optical transitions. Because phonons of various symmetries are involved in scattering processes, there is a considerable enhancement of intensities of multi-phonon peaks in nanocrystal Raman spectra. Cases of strong and weak band mixing are considered in detail. In the first case, fundamental scattering takes place via internal electron-hole states and is participated by s- and d-phonons, while in the second case, when the intensity of the one-phonon Raman peak is strongly influenced by the interaction of an electron and of a hole with interface imperfections (e. g., with trapped charge), p-phonons are most active. Calculations of Raman scattering spectra for CdSe and PbS nanocrystals give a good quantitative agreement with recent experimental results.Comment: 16 pages, 2 figures, E-mail addresses: [email protected], [email protected], [email protected], accepted for publication in Physical Review

Denying humanness to victims: How gang members justify violent behavior

The high prevalence of violent offending amongst gang-involved youth has been established in the literature. Yet the underlying psychological mechanisms that enable youth to engage in such acts of violence remain unclear. 189 young people were recruited from areas in London, UK, known for their gang activity. We found that gang members, in comparison to non-gang youth, described the groups they belong to as having recognized leaders, specific rules and codes, initiation rituals, and special clothing. Gang members were also more likely than non-gang youth to engage in violent behavior and endorse moral disengagement strategies (i.e., moral justification, euphemistic language, advantageous comparison, displacement of responsibility, attribution of blame, and dehumanization). Finally, we found that dehumanizing victims partially mediated the relationship between gang membership and violent behavior. These findings highlight the effects of groups at the individual level and an underlying psychological mechanism that explains, in part, how gang members engage in violence

Enhanced error estimator based on a nearly equilibrated moving least squares recovery technique for FEM and XFEM

In this paper a new technique aimed to obtain accurate estimates of the error in energy norm using a moving least squares (MLS) recovery-based procedure is presented. We explore the capabilities of a recovery technique based on an enhanced MLS fitting, which directly provides continuous interpolated fields, to obtain estimates of the error in energy norm as an alternative to the superconvergent patch recovery (SPR). Boundary equilibrium is enforced using a nearest point approach that modifies the MLS functional. Lagrange multipliers are used to impose a nearly exact satisfaction of the internal equilibrium equation. The numerical results show the high accuracy of the proposed error estimator

A three-arm phase III randomised trial assessing, in patients with extensive-disease small-cell lung cancer, accelerated chemotherapy with support of haematological growth factor or oral antibiotics

The European Lung Cancer Working Party (ELCWP) designed a 3-arm phase III randomised trial to determine the role of accelerated chemotherapy in extensive-disease (ED) small-cell lung cancer (SCLC). Eligible patients were randomised between the 3 following arms: (A) Standard chemotherapy with 6 courses of EVI (epirubicin 60 mg m−2, vindesine 3 mg m−2, ifosfamide 5 g m−2; all drugs given on day 1 repeated every three weeks. (B) Accelerated chemotherapy with EVI administered every 2 weeks and GM-CSF support. (C) Accelerated chemotherapy with EVI and oral antibiotics (cotrimoxazole). Primary endpoint was survival. 233 eligible patients were randomised. Chemotherapy could be significantly accelerated in arm B with increased absolute dose-intensity. Best response rates, in the population of evaluable patients, were, respectively for arm A, B and C, 59%, 76% and 70%. The response rate was significantly higher in arm B in comparison to arm A (P = 0.04). There was, however, no survival difference with respective median duration and 2-year rate of 286 days and 5% for arm A, 264 days and 6% for arm B and 264 days and 6% for arm C. Severe thrombopenia occurred more frequently in arm B but without an increased rate of bleeding. Non-severe infections were more frequent in arm B and severe infections were less frequent in arm C. Our trial failed to demonstrate, in ED-SCLC, a survival benefit of chemotherapy acceleration by using GM-CSF support.   http://www.bjcancer.co

Paleogeografía sísmica de zonas costeras en la Península Ibérica: su impacto en el análisis de terremotos antiguos e históricos en España

This paper presents three examples of ancient earthquakes occurring in coastal areas of the S and SE of the Iberian Peninsula (218 BC, AD 40-60 and AD 1048) with the aim of illustrating the use of geological and archaeological data in their macroseismic characterization. Historical information for ancient earthquakes that occurred in Spain prior to the 10th century is scarce or non-existent. This paper shows that the current state of knowledge on palaeoseismology and archaeoseismology on these ancient events clearly exceeds the existing historical information allowing the increase of macroseismic information points by using the ESI-07 scale (Environmental Seismic Intensity). Consequently, the geologic analyses of ancient earthquakes contribute to their understanding and parametric evaluations, and improve further advances in seismic hazard assessments. The most significant issue outlined in the present paper is the analysis of the ancient palaeogeography of the affected areas. The studied examples analysed were located in open estuarine areas that have been filled by fluvial sediments or anthropogenic fills over time. The effects of the 218 BC earthquake-tsunami event in the Gulf of Cadiz are analysed in estuarine areas, and especially in the ancient Roman Lagus Ligustinus (Guadalquivir Depression marshes); the effects of the earthquake in AD 40-60 is analysed in the old Roman city of Baelo Claudia located in the Bolonia Bay (Strait of Gibraltar); and the effects of the earthquake of AD 1048on the ancient Sinus Ilicitanus (Bajo Segura Depression) during Muslim times. Descriptions from Roman and Arabic geographers are cross-checked with existing palaeogeographic models based on geological data. This type of analysis results in ancient macroseismic scenarios for the interpretation of theoretical distributions of intensities and environmental effects supporting the concept of “seismic palaeogeography” proposed in this paperEl presente trabajo recoge tres ejemplos de terremotos antiguos (218 AC, 40-60 AD y 1048 AD) ocurridos en zonas litorales del S y SO de la Península Ibérica con la intención de ilustrar el uso de datos geológicos y ar¬queológicos en la caracterización macrosísmica de los mismos. En la mayor parte de los sísmos ocurridos con anterioridad al siglo X d.C. la información documental histórica que se posee es muy escasa o inexistente. El presente trabajo muestra que el actual estado de conocimiento en paleosismología y arqueosismologia sobre este tipo de terremotos sobrepasa con creces la información documental histórica, permitiendo la multiplica¬ción de los puntos de información macrosísmica mediante el uso de la escala ESI-07 (Environmental Seismic Intensity). Consecuentemente, el análisis geológico de los terremotos antiguos mejora su conocimiento y análisis paramétrico, permitiendo avanzar la evaluación de la peligrosidad sísmica de las zonas afectadas. El aspecto que se pone de especial relieve en este trabajo es el análisis de la paleogeografía existente en la antigüedad, ya que todas las zonas (afectadas) analizadas en este trabajo corresponden a zonas estuarinas abiertas que se han ido rellenado por aportes fluviales o de forma artificial con el tiempo. Se analizan los efectos del terremoto de 218 AC en las zonas estuarinas del Golfo de Cádiz y muy especialmente en el antiguo Lacus Ligustinus (marismas del Guadalquivir) durante época romana; los efectos del terremoto de 40-60 AD en la antigua Bahía de Baelo Claudia (Estrecho de Gibraltar); y los efectos del terremoto de 1048 AD en el antiguo Sinus ilicitanus (Depresión del Bajo Segura) durante época musulmana. Se han cotejado descripciones de geógrafos romanos y árabes con modelos basados en datos geológicos. Este tipo de análisis ha permitido generar antiguos escenarios macrosísmicos basados en la paleogeografía y reinterpretar las distribuciones teóricas de intensidades y los efectos ambientales de los terremotos estudiados que es a lo que se refiere el concepto de “paleogeografía sísmica” propuesto en este trabajoThis work has been funded by the Spanish-FEDER research projects CGL2012-37281 C02.01 (QTECTBETICA-USAL), CGL2012-33430 (CSIC) and CGL2013-42847-R (UNED