Reduced Density-Matrix Functional Theory: correlation and spectroscopy

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard molecule at 1/4 and 1/2 filling as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison we also report the results of the $GW$ approximation, where the self-energy functional is approximated, but no further hypothesis are made concerning the approximations of the observables. In particular we focus on the atomic limit, where the two sites of the molecule are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard molecule at 1/2 filling with or without a spin-symmetry-broken ground state, allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in $GW$ the signature of strong correlation are present in the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover we show how the spectroscopic properties change from one spin structure to the other. Our findings can be generalized to other situations, which allows us to make connections to real materials and experiment

Screened extended Koopmans' theorem: photoemission at weak and strong correlation

By introducing electron screening in the extended Koopmans' theorem we correctly describe the band gap opening in weakly as well as strongly correlated systems. We show this by applying our method to bulk LiH, Si, and paramagnetic as well as antiferromagnetic NiO. Although incorrect features remain in the full photoemission spectra, this is a remarkable result for an ab-initio electronic structure method and it opens the way to a unified description of photoemission spectra at weak and strong correlation

First constraints on the magnetic field strength in extra-Galactic stars: FORS2 observations of Of?p stars in the Magellanic Clouds

Massive O-type stars play a dominant role in our Universe, but many of their properties remain poorly constrained. In the last decade magnetic fields have been detected in all Galactic members of the distinctive Of?p class, opening the door to a better knowledge of all O-type stars. With the aim of extending the study of magnetic massive stars to nearby galaxies, to better understand the role of metallicity in the formation of their magnetic fields and magnetospheres, and to broaden our knowledge of the role of magnetic fields in massive star evolution, we have carried out spectropolarimetry of five extra-Galactic Of?p stars, as well as a couple of dozen neighbouring stars. We have been able to measure magnetic fields with typical error bars from 0.2 to 1.0 kG, depending on the apparent magnitude and on weather conditions. No magnetic field has been firmly detected in any of our measurements, but we have been able to estimate upper limits to the field values of our target stars. One of our targets, 2dFS 936, exhibited an unexpected strengthening of emission lines. We confirm the unusual behaviour of BI 57, which exhibits a 787 d period with two photometric peaks and one spectroscopic maximum. The observed strengthening of the emission lines of 2dFS 936, and the lack of detection of a strong magnetic field in a star with such strong emission lines is at odd with expectations. Together with the unusual periodic behaviour of BI 57, it represents a challenge for the current models of Of?p stars. The limited precision that we obtained in our field measurements (in most cases as a consequence of poor weather) has led to field-strength upper limits that are substantially larger than those typically measured in Galactic magnetic O stars. Further higher precision observations and monitoring are clearly required.Comment: Accepted by A&

Automated data reduction workflows for astronomy

Data from complex modern astronomical instruments often consist of a large number of different science and calibration files, and their reduction requires a variety of software tools. The execution chain of the tools represents a complex workflow that needs to be tuned and supervised, often by individual researchers that are not necessarily experts for any specific instrument. The efficiency of data reduction can be improved by using automatic workflows to organise data and execute the sequence of data reduction steps. To realize such efficiency gains, we designed a system that allows intuitive representation, execution and modification of the data reduction workflow, and has facilities for inspection and interaction with the data. The European Southern Observatory (ESO) has developed Reflex, an environment to automate data reduction workflows. Reflex is implemented as a package of customized components for the Kepler workflow engine. Kepler provides the graphical user interface to create an executable flowchart-like representation of the data reduction process. Key features of Reflex are a rule-based data organiser, infrastructure to re-use results, thorough book-keeping, data progeny tracking, interactive user interfaces, and a novel concept to exploit information created during data organisation for the workflow execution. Reflex includes novel concepts to increase the efficiency of astronomical data processing. While Reflex is a specific implementation of astronomical scientific workflows within the Kepler workflow engine, the overall design choices and methods can also be applied to other environments for running automated science workflows.Comment: 12 pages, 7 figure

Period-Color and Amplitude-Color Relations in Classical Cepheid Variables - VI. New Challenges for Pulsation Models

We present multiphase Period-Color/Amplitude-Color/Period-Luminosity relations using OGLE III and Galactic Cepheid data and compare with state of the art theoretical pulsation models. Using this new way to compare models and observations, we find convincing evidence that both Period-Color and Period-Luminosity Relations as a function of phase are dynamic and highly nonlinear at certain pulsation phases. We extend this to a multiphase Wesenheit function and find the same result. Hence our results cannot be due to reddening errors. We present statistical tests and the urls of movies depicting the Period-Color/Period Luminosity and Wesenheit relations as a function of phase for the LMC OGLE III Cepheid data: these tests and movies clearly demonstrate nonlinearity as a function of phase and offer a new window toward a deeper understanding of stellar pulsation. When comparing with models, we find that the models also predict this nonlinearity in both Period-Color and Period-Luminosity planes. The models with (Z=0.004, Y=0.25) fare better in mimicking the LMC Cepheid relations, particularly at longer periods, though the models predict systematically higher amplitudes than the observations

Using Natural Stable Calcium Isotopes to Rapidly Assess Changes in Bone Mineral Balance Using a Bed Rest Model to Induce Bone Loss

Metabolic bone diseases like osteoporosis result from the disruption of normal bone mineral balance (BMB) resulting in bone loss. During spaceflight astronauts lose substantial bone. Bed rest provides an analog to simulate some of the effects of spaceflight; including bone and calcium loss and provides the opportunity to evaluate new methods to monitor BMB in healthy individuals undergoing environmentally induced-bone loss. Previous research showed that natural variations in the Ca isotope ratio occur because bone formation depletes soft tissue of light Ca isotopes while bone resorption releases that isotopically light Ca back into soft tissue (Skulan et al, 2007). Using a bed rest model, we demonstrate that the Ca isotope ratio of urine shifts in a direction consistent with bone loss after just 7 days of bed rest, long before detectable changes in bone mineral density (BMD) occur. The Ca isotope variations tracks changes observed in urinary N-teleopeptide, a bone resorption biomarker. Bone specific alkaline phosphatase, a bone formation biomarker, is unchanged. The established relationship between Ca isotopes and BMB can be used to quantitatively translate the changes in the Ca isotope ratio to changes in BMD using a simple mathematical model. This model predicts that subjects lost 0.25 0.07% ( SD) of their bone mass from day 7 to day 30 of bed rest. Given the rapid signal observed using Ca isotope measurements and the potential to quantitatively assess bone loss; this technique is well suited to study the short-term dynamics of bone metabolism

Estudos preliminares sobre a parte aérea e raízes de cafeeiro adulto no Município de São Sebastião do Paraíso, Minas Gerais.

Foi conduzido na Fazenda Experimental da Empresa de Pesquisa Agropecuária de Minas Gerais (EPAMIG), em São Sebastião do Paraíso, MG, este estudo preliminar que teve por objetivo, estudar a relação entre o vigor da parte aérea de cafeeiros adultos com a morfologia do sistema radicular. Catuaí IAC 15, IAC 99 e Acaiá Cerrado MG 1474 foram às variedades que produziram maiores densidades de raízes, seguidas pelo IAC 62. Um terceiro grupo, representado por Acaiá Cerrado MG 1474 (depauperado), Rubi MG 1190, Mundo Novo IAC 379/19, Topázio MG 1192, e Icatu 3282 apresentaram as menores densidades radiculares (Figura 1). A estrutura radicular não apresentou uma linha limite entre sistemas radiculares adjacentes e sim um entrelaçamento entre eles formando uma malha contínua de raízes. Outro aspecto a ser destacado se refere à ausência de uma raiz pivotante proeminente O que também se observou neste estudo, é que não importando o genótipo, a idade da planta e o espaçamento entre linhas de plantio, as raízes apresentaram em todos os casos este entrelaçamento característico entre raízes de plantas vizinhas

Crescimento vegetativo de cafeeiros (Coffea arabica L.) cultivar catuaí recepados em duas épocas, conduzidos em espaçamentos crescentes.

O experimento foi instalado na Fazenda Experimental da EPAMIG em Machado, sul de Minas Gerais, em 1992, com o objetivo de avaliar as conseqüências da redução de espaçamentos entre as linhas e entre as plantas na linha de plantio sobre a produção e a fenologia do cafeeiro. O delineamento experimental utilizado foi um fatorial 4 x 3 com parcela subdividida, sendo quatro distâncias entre as linhas (2,0? 2,5? 3,0 e 3,5 m) três distâncias entre as plantas na linha de plantio (0,5? 0,75? 1,0 m), e duas épocas de poda (uma precoce feita logo após a colheita no mês de julho 2002 e a outra tardia no mês de janeiro de 2003), totalizando 24 tratamentos dispostos em blocos ao acaso em três repetições. Em julho de 2002 e em janeiro de 2003 foram realizadas as podas tipo "recepa", no qual foram conduzidos duas brotações por planta. Em agosto de 2004 foram avaliados o crescimento dos componentes vegetativos das plantas da parcela útil de cada uma das parcelas. Os espaçamentos adotados não influenciaram o crescimento de nenhum dos componentes vegetativos das brotações no período avaliado. Todas as características vegetativas foram influenciadas positivamente pela adoção da poda precoce