Dynamical Mean-Field Theory Simulations with the Adaptive Sampling Configuration Interaction Method

In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological models and ab initio descriptions of real materials. Key to the DMFT process is the self-consistent map of the original system into an Anderson impurity model, the ground state of which is computed using an impurity solver. The power of the method is thus limited by the complexity of the impurity model the solver can handle. Simulating realistic systems generally requires many correlated sites. By adapting the recently proposed adaptive sampling configuration interaction (ASCI) method as an impurity solver, we enable much more efficient zero temperature DMFT simulations. The key feature of the ASCI method is that it selects only the most relevant Hilbert space degrees of freedom to describe the ground state. This reduces the numerical complexity of the calculation, which will allow us to pursue future DMFT simulations with more correlated impurity sites than in previous works. Here we present the ASCI-DMFT method and example calculations on the one-dimensional and two-dimensional Hubbard models that exemplify its efficient convergence and timing properties. We show that the ASCI approach is several orders of magnitude faster than the current best published ground state DMFT simulations, which allows us to study the bath discretization error in simulations with small clusters, as well as to address cluster sizes beyond the current state of the art. Our approach can also be adapted for other embedding methods such as density matrix embedding theory and self-energy embedding theory.Comment: 12 pages, 11 figures, supplemental informatio

Evolution and Modern Approaches for Thermal Analysis of Electrical Machines

In this paper, the authors present an extended survey on the evolution and the modern approaches in the thermal analysis of electrical machines. The improvements and the new techniques proposed in the last decade are analyzed in depth and compared in order to highlight the qualities and defects of each. In particular, thermal analysis based on lumped-parameter thermal network, finite-element analysis, and computational fluid dynamics are considered in this paper. In addition, an overview of the problems linked to the thermal parameter determination and computation is proposed and discussed. Taking into account the aims of this paper, a detailed list of books and papers is reported in the references to help researchers interested in these topics

Quasilocal entanglement across the Mott-Hubbard transition

The possibility to directly measure, in a cold-atom quantum simulator, the von Neumann entropy and mutual information between a site and its environment opens new perspectives on the characterization of the Mott-Hubbard metal-insulator transition, in the framework of quantum information theory. In this work, we provide an alternative view of the Mott transition in the two-dimensional Hubbard model in terms of rigorous quasilocal measures of entanglement and correlation between two spatially separated electronic orbitals, with no contribution from their environment. A space-resolved analysis of cluster dynamical mean-field theory results elucidates the prominent role of the nearest-neighbor entanglement in probing Mott localization: both its lower and upper bounds sharply increase at the metal-insulator transition. The two-site entanglement beyond nearest neighbors is shown to be quickly damped as the intersite distance is increased. These results ultimately resolve a conundrum of previous analyses based on the single-site von Neumann entropy, which has been found to monotonically decrease when the interaction is increased. The quasilocal two-site entanglement recovers instead the distinctive character of Mott insulators as strongly correlated quantum states, demonstrating its central role in the 2d Hubbard model

Matrix solid-phase dispersion followed by liquid chromatographytandem mass spectrometry for the determination of selectiveciclooxygenase-2 inhibitors in sewage sludge samples

A straightforward single-step extraction method based on matrix solid-phase dispersion (MSPD), followed by high-performance liquid chromatography with hybrid quadrupole time of flight mass spectrometry (LC–QTOF-MS), was developed and optimized to determine five non-steroidal anti-inflammatory drugs (Valdecoxib, Etoricoxib, Parecoxib, Celecoxib and 2,5-Dimethylcelecoxib) in sewage sludge samples. The influence of different operational parameters on the extraction efficiency a well as in the matrix effects of the produced extracts was evaluated in detail. Under final working conditions, freeze dried samples (0.2 g) were first soaked with 100 μL of aqueous potassium hydroxide solution (60%, w/v), mixed with 1 g of anhydrous sodium sulfate and dispersed with 1 g of Florisil. This blend was transferred to the top of a polypropylene column cartridge containing 3 g of silica. Analytes were recovered using 15 mL of hexane/acetone (1:2, v/v) mixture. The extracts were concentrated by evaporation and reconstituted with 1 mL of methanol/water (1:1, v/v), filtered and injected in the LC system. Quantification limits from 0.005 and 0.05 ng g−1 and absolute recoveries between 86 and 105% were achieved. Results indicated the presence of two of the targeted COXIBs in real samples of sewage sludge, the highest average concentration (22 ng g−1) corresponding to celecoxib. Moreover, the screening capabilities of the LC–QTOF-MS system demonstrated that the developed MSPD extraction procedure might be useful for the selective extraction of some other pharmaceuticals (e.g. amiodarone and their metabolite N-desethylamiodarone, miconazole, clotrimazole and ketoprofen) from sludge samplesThis study has been supported by the Spanish Government and E.U. FEDER funds (project CTQ2015-68660-P) and Xunta de Galicia (GRC2013/020)S

Visual acuity and olfatory sensitivity in the swordfish (Xiphias gladius) for the detection of prey during field experiments using the surface longline gear with different bait types

During a total of 20 sets carried out on board a surface longliner, the different degrees of effectiveness obtained in the capture of swordfish were evaluated using 5 different bait types (natural, artificial and mixed). The results point to substantial and significant differences in the CPUEs obtained among the different bait types tested to catch swordfish. However, the results show few mean differences that were not statistically significant between the CPUEs obtained using natural bait (control) or mixed bait consisting of artificial bait on the outside -which in itself was of null effectiveness- into which was inserted a piece of natural bait, concealed from view. Both types of bait (control and mixed) were effective in the capture of swordfish despite the differences in constitution and properties. On the basis of these results, it is possible to make an indirect assessment of the importance of visual and odor stimuli in the swordfish to detect and carry out the final attack on its prey. Odor was found to be the key element in this process

Decision Support in Patients with mild Alzheimer’s Disease.

Introduction: Making advantageous decisions is a key competence of individuals of all ages. However, previous studies reported a reduction of this competence in patients with neurodegenerative diseases such as Alzheimer’s disease, which is explained by impairments of executive functions such as cognitive flexibility or working memory. While previous findings from healthy participants with reduced executive functions showed that support can improve decision making under risk, the study at hand aimed to investigate this effect in patients with mild Alzheimer’s disease (mAD). Method: A group of elderly individuals diagnosed with mAD (n = 14; mean Mini-Mental State Examination, MMSE = 24.14, SD = 3.18) and a group of healthy age-matched controls (n = 14; mean MMSE = 29.29, SD = 1.98) performed the Game of Dice Task (GDT) three times (t0, t1, t2) with intervals of five to nine days between each: The standard GDT plus other neurocognitive tasks (t0), the GDT with decision support (t1), and again the standard GDT (t2). Results: At any time, mAD patients made more disadvantageous decisions than controls. However, the decision-making performance of mAD patients improved significantly with decision support. Interestingly, when the standard GDT was played again (t2), mAD patients’ performance remained similar to the performance in the GDT with decision support (t1). GDT performance correlated consistently with executive function measures in the control group, but only at t0 in the mAD group. Conclusions: The findings indicate that supportive information about the riskiness of options can compensate for mAD-related deficits in decision making under risk. Thus, decision support can improve the quality of mAD patients’ decisions. Further, it may prevent mAD patients from making highly risky decisions in similar situations in the future. The persistence of decision support should be further investigated as it has relevant implications for everyday decisions that include risks.pre-print577 K

A Parallel, Distributed Memory Implementation of the Adaptive Sampling Configuration Interaction Method

Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing.Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However development of sCI methods targeting massively parallel resources has been explored only in a few research works. In this work, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. Presented benchmarks demonstrate parallel efficiency exceeding 95\% for the variational ASCI calculation of Cr$_2$ (24e,30o) with $10^6, 10^7$, and $3*10^8$ variational determinants up to 16,384 CPUs. To the best of the authors' knowledge, this is the largest variational ASCI calculation to date.Comment: 32 pages, 4 figure

A Cultural Comparison of the ''Dark Constellations'' in the Milky Way

Cultures around the world find meaning in the groupings of stars and features in the Milky Way. The striking appearance of our Galaxy in the night sky serves as a reference to traditional knowledge, encoding science and culture to a memory space, becoming part of their overarching cosmologies. This paper examines traditional views of the Milky Way from cultures around the world, primarily in the Southern Hemisphere. These views comprise dark constellations: familiar shapes made up of the dark dust lanes in the Milky Way, rather than the bright stars. Some of the better-known examples include the celestial emu from Aboriginal traditions of Australia, and the llama in Inca traditions of the Andes. We conduct a comparative analysis of cultural perceptions of ‘dark constellations’ in the Milky Way, examining common cultural themes and meanings at the crossroads of Indigenous Knowledge and Western science with applications to topics ranging from Indigenous Studies to psychology.Fil: Gullberg, Steven R.. Oklahoma State University; Estados UnidosFil: Hamacher, Duane. University of Melbourne; AustraliaFil: Lopez, Alejandro Martin. Universidad de Buenos Aires. Facultad de Filosofía y Letras. Instituto de Ciencias Antropológicas. Sección de Etnología y Etnografía; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Mejuto, Javier. Universidad Nacional Autónoma de Honduras; HondurasFil: Munro, Andrew M.. University of Oklahoma; Estados UnidosFil: Orchiston, Wayne. University of Southern Queensland; Australia. National Astronomical Research Institute of Thailand; Tailandi

Changes in the Second Ventilatory Threshold Following Individualised versus Standardised Exercise Prescription among Physically Inactive Adults: A Randomised Trial

The second ventilatory threshold (VT2) is established as an important indicator of exercise intensity tolerance. A higher VT2 allows for greater duration of higher intensity exercise participation and subsequently greater reductions in cardiovascular disease (CVD) risk. This study aimed to compare the efficacy of standardised and individualised exercise prescription on VT2 among physically inactive adults. Forty-nine physically inactive male and female participants (48.6 ± 11.5 years) were recruited and randomised into a 12-week standardised (n = 25) or individualised (n = 24) exercise prescription intervention. The exercise intensity for the standardised and individualised groups was prescribed as a percentage of heart rate reserve (HRR) or relative to the first ventilatory threshold (VT1) and VT2, respectively. Participants were required to complete a maximal graded exercise test at pre-and post-intervention to determine VT1 and VT2. Participants were categorised as responders to the intervention if an absolute VT2 change of at least 1.9% was attained. Thirty-eight participants were included in the analysis. A significant difference in VT2 change was found between individualised (pre vs. post: 70.6% vs. 78.7% maximum oxygen uptake (VO2max)) and standardised (pre vs. post: 72.5% vs. 72.3% VO2max) exercise groups. Individualised exercise prescription was significantly more efficacious (p = 0.04) in eliciting a positive response in VT2 (15/19, 79%) when compared to the standardised exercise group (9/19, 47%). Individualised exercise prescription appears to be more efficacious than standardised exercise prescription in eliciting a positive VT2 change among physically inactive adults. Increasing VT2 allows for greater tolerance to higher exercise intensities and therefore greater cardiovascular health outcomes