A well-scaling natural orbital theory

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree-Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix.Comment: http://www.pnas.org/cgi/doi/10.1073/pnas.1615729113. arXiv admin note: text overlap with arXiv:1309.392

Characteristics of the dynamics of breakdown filaments in Al2O3/InGaAs stacks

In this paper, the Al2O3/InGaAs interface was studied by X-ray photoelectron spectroscopy (XPS) after a breakdown (BD) event at positive bias applied to the gate contact. The dynamics of the BD event were studied by comparable XPS measurements with different current compliance levels during the BD event. The overall results show that indium atoms from the substrate move towards the oxide by an electro-migration process and oxidize upon arrival following a power law dependence on the current compliance of the BD event. Such a result reveals the physical feature of the breakdown characteristics of III-V based metal-oxide-semiconductor devices.Fil: Palumbo, Félix Roberto Mario. Comisión Nacional de Energía Atómica; Argentina. Universidad Tecnológica Nacional; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Shekhter, P.. Technion - Israel Institute of Technology; IsraelFil: Cohen Weinfeld, K.. Technion - Israel Institute of Technology; IsraelFil: Eizenberg, M.. Technion - Israel Institute of Technology; Israe

General anesthesia reduces complexity and temporal asymmetry of the informational structures derived from neural recordings in Drosophila

We apply techniques from the field of computational mechanics to evaluate the statistical complexity of neural recording data from fruit flies. First, we connect statistical complexity to the flies' level of conscious arousal, which is manipulated by general anesthesia (isoflurane). We show that the complexity of even single channel time series data decreases under anesthesia. The observed difference in complexity between the two states of conscious arousal increases as higher orders of temporal correlations are taken into account. We then go on to show that, in addition to reducing complexity, anesthesia also modulates the informational structure between the forward- and reverse-time neural signals. Specifically, using three distinct notions of temporal asymmetry we show that anesthesia reduces temporal asymmetry on information-theoretic and information-geometric grounds. In contrast to prior work, our results show that: (1) Complexity differences can emerge at very short timescales and across broad regions of the fly brain, thus heralding the macroscopic state of anesthesia in a previously unforeseen manner, and (2) that general anesthesia also modulates the temporal asymmetry of neural signals. Together, our results demonstrate that anesthetized brains become both less structured and more reversible.Comment: 14 pages, 6 figures. Comments welcome; Added time-reversal analysis, updated discussion, new figures (Fig. 5 & Fig. 6) and Tables (Tab. 1

Histoires pragmatiques

Roberto Gronda & Tullio Viola – Your work is frequently referred to as “pragmatic history.” This notion, however, is by no means a new one: Polybius spoke of pragmatikê historia, Germany had pragmatische Geschichte in the tradition of Kantian anthropology. Can you tell us something about how you understand this label, and about your own encounter with “pragmatic history”? Simona Cerutti – Personally, I had quite an idiosyncratic introduction to pragmatic history, although this encounter was n..

Thresholds, long delays and stability from generalized allosteric effect in protein networks

Post-transductional modifications tune the functions of proteins and regulate the collective dynamics of biochemical networks that determine how cells respond to environmental signals. For example, protein phosphorylation and nitrosylation are well-known to play a pivotal role in the intracellular transduction of activation and death signals. A protein can have multiple sites where chemical groups can reversibly attach in processes such as phosphorylation or nitrosylation. A microscopic description of these processes must take into account the intrinsic probabilistic nature of the underlying reactions. We apply combinatorial considerations to standard enzyme kinetics and in this way we extend to the dynamic regime a simplified version of the traditional models on the allosteric regulation of protein functions. We link a generic modification chain to a downstream Michaelis-Menten enzymatic reaction and we demonstrate numerically that this accounts both for thresholds and long time delays in the conversion of the substrate by the enzyme. The proposed mechanism is stable and robust and the higher the number of modification sites, the greater the stability. We show that a high number of modification sites converts a fast reaction into a slow process, and the slowing down depends on the number of sites and may span many orders of magnitude; in this way multisite modification of proteins stands out as a general mechanism that allows the transfer of information from the very short time scales of enzyme reactions (milliseconds) to the long time scale of cell response (hours).Comment: 5 figures, submitted to Physica

Ecological Impacts of the 2015/16 El Niño in the Central Equatorial Pacific

The authors thank Cisco Werner (NOAA/NMFS) for proposing this special issue and encouraging our submission. We thank each of the editors, Stephanie Herring, Peter Stott, and Nikos Christidis, for helpful guidance and support throughout the submittal process. We also thank each of the anonymous external reviewers for thoughtful guidance and suggestions to improve the manuscript. REB, TO, RV, AH, and BVA are grateful for support from the NOAA Coral Reef Conservation Program. AC acknowledges support from the National Science Foundation for the following awards: OCE 1537338, OCE 1605365, and OCE 1031971. This is PMEL contribution no. 4698. Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the U.S. government. The views expressed in the article are not necessarily those of the U.S. government. (NOAA Coral Reef Conservation Program; OCE 1537338 - National Science Foundation; OCE 1605365 - National Science Foundation; OCE 1031971 - National Science Foundation

FLEA: Fresnel-limited extraction algorithm applied to spectral phase interferometry for direct field reconstruction (SPIDER)

We present a novel extraction algorithm for spectral phase interferometry for direct field reconstruction (SPIDER) for the so-called X-SPIDER configuration. Our approach largely extends the measurable time windows of pulses without requiring any modification to the experimental X-SPIDER set-up.Comment: 24 pages 26 references 8 figure

Retorno ao esporte após tratamento cirúrgico de pubeíte em jogadores de futebol profissional

OBJECTIVE:to evaluate the return to sport after surgical treatment for pubalgia among 30 professional soccer players and describe the surgical technique used.METHOD:this case series was evaluated by means of a questionnaire and physical examination on 30 male professional soccer players of mean age 24.4 years (range: 18-30). The mean duration of the symptoms was 18.6 months (range: 13-28). The diagnosis was made through clinical investigation, special maneuvers and complementary examinations, by the same examiner. All the patients underwent surgical treatment after conservative treatment failed; all procedures were performed by the same surgeon using the same technique. Nonparametric comparisons were made to investigate the time taken to recover after the surgery, for the patients to return to their sport.RESULTS:five patients evolved with hematoma, with the need to remove the stitches three weeks after the operation because of a small dehiscence at the site of the operative wound. The wound healed completely in all these cases by five weeks after the surgery. Four patients presented dysuria in the first week, but improved in the second postoperative week. The mean time taken to return to training was around eight weeks (range: seven-nine). All the players returned to competitive soccer practice within 16 weeks. When asked about their degree of satisfaction after the operation (satisfied or dissatisfied), taking into consideration their return to the sport, there was 100% satisfaction, and they returned to professional practice at the same competitive level as before the injury. This degree of satisfaction continued to the last assessment, which was made after 36 months of postoperative follow-up.CONCLUSION:the surgical technique presented in this case series, with trapezoidal resection of the pubic symphysis in association with bilateral partial tenotomy of the long adductor, was a fast and effective procedure with a low rate of postoperative complications. It was shown to be an excellent treatment option for refractory cases, with a return to sports activity among professional soccer players.OBJETIVO:avaliar o retorno ao esporte após tratamento cirúrgico da pubeíte em 30 jogadores de futebol profissional e descrever a técnica cirúrgica empregada.MÉTODO:série de casos por meio de questionário e exame físico em 30 jogadores de futebol profissional. Atletas masculinos, com idade média de 24,4 anos (18 a 30). A duração média dos sintomas foi de 18,6 meses (13 a 28). O diagnóstico foi feito por meio de investigação clínica, manobras especiais e exames complementares por um mesmo examinador. Todos os pacientes foram submetidos ao tratamento cirúrgico após falha do tratamento conservador, pelo mesmo cirurgião e com a mesma técnica. A comparação não paramétrica foi efetuada para investigar o tempo de recuperação após a cirurgia para retorno ao esporte.RESULTADOS:cinco pacientes evoluíram com hematoma e foi necessária a retirada dos pontos com três semanas por causa de pequena deiscência no local da ferida operatória. Houve cicatrização completa da ferida em todos esses casos após cinco semanas. Quatro pacientes apresentaram disúria na primeira semana, porém melhoraram na segunda semana pós-operatória. O tempo médio para retorno aos treinos ocorreu em torno de oito semanas (sete a nove). Todos os atletas retornaram à prática de futebol competitivo em até 16 semanas. Quando interrogados sobre o grau de satisfação no pós-operatório (satisfeito ou insatisfeito), levando em consideração o retorno ao esporte, houve 100% de satisfação e retorno à prática profissional no mesmo nível competitivo prévio à lesão. Esse grau de satisfação persistiu até a última avaliação após 36 meses de seguimento pós-operatório.CONCLUSÃO:a técnica cirúrgica apresentada nesta série de casos com ressecção trapezoidal da sínfise púbica associada a tenotomia parcial bilateral do adutor longo é um procedimento rápido, efetivo e com baixo índice de complicações pós-operatórias. Revela-se uma excelente opção de tratamento para os casos refratários e retorno à atividade esportiva em jogadores de futebol profissional.Universidade Federal de São Paulo (UNIFESP)UNIFESPSciEL