321 research outputs found

    Quantum information analysis of electronic states at different molecular structures

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    We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also discuss the application of the configuration interaction based dynamically extended active space procedure which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures to a great extent. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal orbital ordering and carry out efficient calculations on transition metal clusters. We propose a recipe to perform DMRG calculations in a black-box fashion and we point out the connections of our work to other tensor network state approaches

    Limits on intrinsic magnetism in graphene

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    We have studied magnetization of graphene nanocrystals obtained by sonic exfoliation of graphite. No ferromagnetism is detected at any temperature down to 2 K. Neither do we find strong paramagnetism expected due to the massive amount of edge defects. Rather, graphene is strongly diamagnetic, similar to graphite. Our nanocrystals exhibit only a weak paramagnetic contribution noticeable below 50K. The measurements yield a single species of defects responsible for the paramagnetism, with approximately one magnetic moment per typical graphene crystallite.Comment: 2nd version, modified in response to comment

    Change in diet in the period from adolescence to early adulthood: a systematic scoping review of longitudinal studies

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    Late adolescence to early adulthood is a period of lifestyle change and personal development which may influence dietary behaviour. Understanding dietary trajectories across this age range may help in targeting interventions appropriately. This scoping review aimed to assess how longitudinal change in diet is conceptualised and measured between the ages of 13 to 30.We searched Medline, SCOPUS, Embase, PsycInfo (EBSCO), ASSIA, Sportdiscus, and Web of Science Core Collection (January 2016) using search terms combining diet outcomes, longitudinal methods and indicators of adolescent or young adult age. Titles and abstracts were screened and data extracted following published guidelines for scoping reviews. Data were analysed to summarize key data on each study and map availability of longitudinal data on macronutrients and food groups by age of study participants.We identified 98 papers reporting on 40 studies. Longitudinal dietary data were available on intake of energy, key macronutrients and several food groups, but this data had significant gaps and limitations. Most studies provided only two or three waves of data within the age range of interest and few studies reported data collected beyond the early twenties. A range of dietary assessment methods were used, with greater use of less comprehensive dietary assessment methods among studies reporting food group intakes.Despite limited availability of longitudinal data to aid understanding of dietary trajectories across this age range, this scoping review identified areas with scope for further evidence synthesis. We identified a paucity of longitudinal data continuing into the mid and late twenties, variability in (quality of) dietary assessment methods, and a large variety of macronutrients and food groups studied. Advances in dietary assessment methodologies as well as increased use of social media may facilitate new data collection to further understanding of changing diet across this life stage

    On the possibility of magneto-structural correlations: detailed studies of di-nickel carboxylate complexes

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    A series of water-bridged dinickel complexes of the general formula [Ni<sub>2</sub>(μ<sub>2</sub>-OH<sub>2</sub>)(μ2- O<sub>2</sub>C<sup>t</sup>Bu)<sub>2</sub>(O<sub>2</sub>C<sup>t</sup>Bu)2(L)(L0)] (L = HO<sub>2</sub>C<sup>t</sup>Bu, L0 = HO<sub>2</sub>C<sup>t</sup>Bu (1), pyridine (2), 3-methylpyridine (4); L = L0 = pyridine (3), 3-methylpyridine (5)) has been synthesized and structurally characterized by X-ray crystallography. The magnetic properties have been probed by magnetometry and EPR spectroscopy, and detailed measurements show that the axial zero-field splitting, D, of the nickel(ii) ions is on the same order as the isotropic exchange interaction, J, between the nickel sites. The isotropic exchange interaction can be related to the angle between the nickel centers and the bridging water molecule, while the magnitude of D can be related to the coordination sphere at the nickel sites

    Spin dynamics of molecular nanomagnets fully unraveled by four-dimensional inelastic neutron scattering

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    Molecular nanomagnets are among the first examples of spin systems of finite size and have been test-beds for addressing a range of elusive but important phenomena in quantum dynamics. In fact, for short-enough timescales the spin wavefunctions evolve coherently according to the an appropriate cluster spin-Hamiltonian, whose structure can be tailored at the synthetic level to meet specific requirements. Unfortunately, to this point it has been impossible to determine the spin dynamics directly. If the molecule is sufficiently simple, the spin motion can be indirectly assessed by an approximate model Hamiltonian fitted to experimental measurements of various types. Here we show that recently-developed instrumentation yields the four-dimensional inelastic-neutron scattering function S(Q,E) in vast portions of reciprocal space and enables the spin dynamics to be determined with no need of any model Hamiltonian. We exploit the Cr8 antiferromagnetic ring as a benchmark to demonstrate the potential of this new approach. For the first time we extract a model-free picture of the quantum dynamics of a molecular nanomagnet. This allows us, for example, to examine how a quantum fluctuation propagates along the ring and to directly test the degree of validity of the N\'{e}el-vector-tunneling description of the spin dynamics

    Recipes for spin-based quantum computing

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    Technological growth in the electronics industry has historically been measured by the number of transistors that can be crammed onto a single microchip. Unfortunately, all good things must come to an end; spectacular growth in the number of transistors on a chip requires spectacular reduction of the transistor size. For electrons in semiconductors, the laws of quantum mechanics take over at the nanometre scale, and the conventional wisdom for progress (transistor cramming) must be abandoned. This realization has stimulated extensive research on ways to exploit the spin (in addition to the orbital) degree of freedom of the electron, giving birth to the field of spintronics. Perhaps the most ambitious goal of spintronics is to realize complete control over the quantum mechanical nature of the relevant spins. This prospect has motivated a race to design and build a spintronic device capable of complete control over its quantum mechanical state, and ultimately, performing computations: a quantum computer. In this tutorial we summarize past and very recent developments which point the way to spin-based quantum computing in the solid-state. After introducing a set of basic requirements for any quantum computer proposal, we offer a brief summary of some of the many theoretical proposals for solid-state quantum computers. We then focus on the Loss-DiVincenzo proposal for quantum computing with the spins of electrons confined to quantum dots. There are many obstacles to building such a quantum device. We address these, and survey recent theoretical, and then experimental progress in the field. To conclude the tutorial, we list some as-yet unrealized experiments, which would be crucial for the development of a quantum-dot quantum computer.Comment: 45 pages, 12 figures (low-res in preprint, high-res in journal) tutorial review for Nanotechnology; v2: references added and updated, final version to appear in journa
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