Quantum information analysis of electronic states at different molecular structures

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

The ROCK inhibitor Fasudil prevents chronic restraint stress-induced depressive-like behaviors and dendritic spine loss in rat hippocampus

Indexación: Web of Science; Scopus.Background: Dendritic arbor simplification and dendritic spine loss in the hippocampus, a limbic structure implicated in mood disorders, are assumed to contribute to symptoms of depression. These morphological changes imply modifications in dendritic cytoskeleton. Rho GTPases are regulators of actin dynamics through their effector Rho kinase. We have reported that chronic stress promotes depressive-like behaviors in rats along with dendritic spine loss in apical dendrites of hippocampal pyramidal neurons, changes associated with Rho kinase activation. The present study proposes that the Rho kinase inhibitor Fasudil may prevent the stress-induced behavior and dendritic spine loss. Methods: Adult male Sprague-Dawley rats were injected with saline or Fasudil (i.p., 10 mg/kg) starting 4 days prior to and maintained during the restraint stress procedure (2.5 h/d for 14 days). Nonstressed control animals were injected with saline or Fasudil for 18 days. At 24 hours after treatment, forced swimming test, Golgi-staining, and immuno-western blot were performed. Results: Fasudil prevented stress-induced immobility observed in the forced swimming test. On the other hand, Fasudiltreated control animals showed behavioral patterns similar to those of saline-treated controls. Furthermore, we observed that stress induced an increase in the phosphorylation of MYPT1 in the hippocampus, an exclusive target of Rho kinase. This change was accompanied by dendritic spine loss of apical dendrites of pyramidal hippocampal neurons. Interestingly, increased pMYPT1 levels and spine loss were both prevented by Fasudil administration. Conclusion: Our findings suggest that Fasudil may prevent the development of abnormal behavior and spine loss induced by chronic stress by blocking Rho kinase activity.https://academic.oup.com/ijnp/article/20/4/336/263217

A measure of centrality based on the spectrum of the Laplacian

We introduce a family of new centralities, the k-spectral centralities. k-Spectral centrality is a measurement of importance with respect to the deformation of the graph Laplacian associated with the graph. Due to this connection, k-spectral centralities have various interpretations in terms of spectrally determined information. We explore this centrality in the context of several examples. While for sparse unweighted networks 1-spectral centrality behaves similarly to other standard centralities, for dense weighted networks they show different properties. In summary, the k-spectral centralities provide a novel and useful measurement of relevance (for single network elements as well as whole subnetworks) distinct from other known measures.Comment: 12 pages, 6 figures, 2 table

Optimal Grid Drawings of Complete Multipartite Graphs and an Integer Variant of the Algebraic Connectivity

How to draw the vertices of a complete multipartite graph $G$ on different points of a bounded $d$-dimensional integer grid, such that the sum of squared distances between vertices of $G$ is (i) minimized or (ii) maximized? For both problems we provide a characterization of the solutions. For the particular case $d=1$, our solution for (i) also settles the minimum-2-sum problem for complete bipartite graphs; the minimum-2-sum problem was defined by Juvan and Mohar in 1992. Weighted centroidal Voronoi tessellations are the solution for (ii). Such drawings are related with Laplacian eigenvalues of graphs. This motivates us to study which properties of the algebraic connectivity of graphs carry over to the restricted setting of drawings of graphs with integer coordinates.Comment: Appears in the Proceedings of the 26th International Symposium on Graph Drawing and Network Visualization (GD 2018

Evaluation of resistive-plate-chamber-based TOF-PET applied to in-beam particle therapy monitoring

Particle therapy is a highly conformal radiotherapy technique which reduces the dose deposited to the surrounding normal tissues. In order to fully exploit its advantages, treatment monitoring is necessary to minimize uncertainties related to the dose delivery. Up to now, the only clinically feasible technique for the monitoring of therapeutic irradiation with particle beams is Positron Emission Tomography (PET). In this work we have compared a Resistive Plate Chamber (RPC)-based PET scanner with a scintillation-crystal-based PET scanner for this application. In general, the main advantages of the RPC-PET system are its excellent timing resolution, low cost, and the possibility of building large area systems. We simulated a partial-ring scannerbeam monitoring, which has an intrinsically low positron yield compared to diagnostic PET. In addition, for in-beam PET there is a further data loss due to the partial ring configuration. In order to improve the performance of the RPC-based scanner, an improved version of the RPC detector (modifying the thickness of the gas and glass layers), providing a larger sensitivity, has been simulated and compared with an axially extended version of the crystal-based device. The improved version of the RPC shows better performance than the prototype, but the extended version of the crystal-based PET outperforms all other options. based on an RPC prototype under construction within the Fondazione per Adroterapia Oncologica (TERA). For comparison with the crystal-based PET scanner we have chosen the geometry of a commercially available PET scanner, the Philips Gemini TF. The coincidence time resolution used in the simulations takes into account the current achievable values as well as expected improvements of both technologies. Several scenarios (including patient data) have been simulated to evaluate the performance of different scanners. Initial results have shown that the low sensitivity of the RPC hampers its application to hadro

Structural Examination of Au/Ge(001) by Surface X-Ray Diffraction and Scanning Tunneling Microscopy

The one-dimensional reconstruction of Au/Ge(001) was investigated by means of autocorrelation functions from surface x-ray diffraction (SXRD) and scanning tunneling microscopy (STM). Interatomic distances found in the SXRD-Patterson map are substantiated by results from STM. The Au coverage, recently determined to be 3/4 of a monolayer of gold, together with SXRD leads to three non-equivalent positions for Au within the c(8x2) unit cell. Combined with structural information from STM topography and line profiling, two building blocks are identified: Au-Ge hetero-dimers within the top wire architecture and Au homo-dimers within the trenches. The incorporation of both components is discussed using density functional theory and model based Patterson maps by substituting Germanium atoms of the reconstructed Ge(001) surface.Comment: 5 pages, 3 figure

Study of the time and space distribution of beta+ emitters from 80 MeV/u carbon ion beam irradiation on PMMA

Proton and carbon ion therapy is an emerging technique used for the treatment of solid cancers. The monitoring of the dose delivered during such treatments and the on-line knowledge of the Bragg peak position is still a matter of research. A possible technique exploits the collinear 511\ \kilo\electronvolt photons produced by positrons annihilation from $\beta^+$ emitters created by the beam. This paper reports rate measurements of the 511\ \kilo\electronvolt photons emitted after the interactions of a 80\ \mega\electronvolt / u fully stripped carbon ion beam at the Laboratori Nazionali del Sud (LNS) of INFN, with a Poly-methyl methacrylate target. The time evolution of the $\beta^+$ rate was parametrized and the dominance of $^{11}C$ emitters over the other species ($^{13}N$, $^{15}O$, $^{14}O$) was observed, measuring the fraction of carbon ions activating $\beta^+$ emitters $A_0=(10.3\pm0.7)\cdot10^{-3}$. The average depth in the PMMA of the positron annihilation from $\beta^+$ emitters was also measured, D_{\beta^+}=5.3\pm1.1\ \milli\meter, to be compared to the expected Bragg peak depth D_{Bragg}=11.0\pm 0.5\ \milli\meter obtained from simulations

On phenomenon of scattering on resonances associated with discretisation of systems with fast rotating phase

Numerical integration of ODEs by standard numerical methods reduces a continuous time problems to discrete time problems. Discrete time problems have intrinsic properties that are absent in continuous time problems. As a result, numerical solution of an ODE may demonstrate dynamical phenomena that are absent in the original ODE. We show that numerical integration of system with one fast rotating phase lead to a situation of such kind: numerical solution demonstrate phenomenon of scattering on resonances that is absent in the original system.Comment: 10 pages, 5 figure