Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory

Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a promising alternative approach to the standard LDA/GGA DFT for weakly bound systems where LDA and GGA perform poorly. In this paper, we present an efficient approach to compute the RPA correlation energy in the framework of the Adiabatic-Connection Fluctuation-Dissipation formalism. The method is based on the calculation of a relatively small number of eigenmodes of RPA dielectric matrix, efficiently computed by iterative density response calculations in the framework of Density Functional Perturbation Theory. We will also discuss a careful treatment of the integrable divergence in the exact-exchange energy calculation which alleviates the problem of its slow convergence with respect to Brillouin zone sampling. As an illustration of the method, we show the results of applications to bulk Si, Be dimer and atomic systems.Comment: 12 pages, 6 figures. To appear in Phys. Rev.

Dynamics of a multi-DOF beam system with discontinuous support

This paper deals with the long term behaviour of periodically excited mechanical systems consisting of linear components and local nonlinearities. The particular system investigated is a 2D pinned-pinned beam, which halfway its length is supported by a one-sided spring and excited by a periodic transversal force. The linear part of this system is modelled by means of the finite element method and subsequently reduced using a Component Mode Synthesis method. Periodic solutions are computed by solving a two-point boundary value problem using finite differences or, alternatively, by using the shooting method. Branches of periodic solutions are followed at a changing design variable by applying a path following technique. Floquet multipliers are calculated to determine the local stability of these solutions and to identify local bifurcation points. Also stable and unstable manifolds are calculated. The long term behaviour is also investigated by means of standard numerical time integration, in particular for determining chaotic motions. In addition, the Cell Mapping technique is applied to identify periodic and chaotic solutions and their basins of attraction. An extension of the existing cell mapping methods enables to investigate systems with many degrees of freedom. By means of the above methods very rich complex dynamic behaviour is demonstrated for the beam system with one-sided spring support. This behaviour is confirmed by experimental results. [Author abstract; 14 Refs; In English

How are children and young people engaged in research on paediatric obesity and which issues do they report?:A scoping review

The importance of engaging children and adolescents in research is increasingly acknowledged. The aim of this scoping review is to explore how children and young people have been engaged in research on paediatric obesity and which issues they have reported, in order to highlight areas that require further inquiry or action by researchers and health care professionals. There were 13 papers eligible for this review. Methods used included in-depth interviews, structured or semi-structured interviews, and focus groups, as well as more creative qualitative research methods. Half of the studies included young people with their parents; parents were always present when the interviewees were young children. Personal and sensitive themes, such as bullying, a desire to “fit in”, strong negative emotions about oneself (e.g., low self-esteem, low self-efficacy), and not feeling supported by family, peers, and professionals, were more often shared if parents were not present. An additional issue, wanting to be independent versus being under parental control was found in studies with adolescents. Engaging children and adolescents in multiple phases of research on paediatric obesity is beneficial in allowing better insight into their perspectives and providing recommendations that are more in line with their personal needs and life circumstances; such studies are still scarce in this field, however

Biperiodic oscillatory coupling with the thickness of an embedded Ni layer in Co/Cu/Co/Ni/Co (100) and selection rules for the periods

A biperiodic oscillation of the strength of the antiferromagnetic interlayer coupling as a function of the thickness of an embedded Ni layer has been observed in an epitaxial Cu(100)/Co/Cu/Co/Ni/Co sample with the Cu interlayer and the Ni layer in the form of wedges. As the effect originates from Bloch-wave interference in the Ni layer, the observed periods must be, and indeed can be, related to extremal spanning vectors of the spin-resolved Ni Fermi surface. The experiment touches on the selection criteria for spanning vectors of Ni that determine the periods of the oscillations

Double-heterostructure cavities: from theory to design

We derive a frequency-domain-based approach for radiation (FAR) from double-heterostructure cavity (DHC) modes. We use this to compute the quality factors and radiation patterns of DHC modes. The semi-analytic nature of our method enables us to provide a general relationship between the radiation pattern of the cavity and its geometry. We use this to provide general designs for ultrahigh quality factor DHCs with radiation patterns that are engineered to emit vertically

Особливості розвитку освітнього потенціалу України в умовах глобалізації

BACKGROUND: Recommended screening to identify children at risk for diabetes and its precursors impaired glucose tolerance (IGT) and insulin resistance (IR) is fasted plasma glucose (FPG). This study evaluates the added value of fasted plasma insulin (FPI). METHODS: This study analyzed routinely collected data of an oral glucose tolerance test (OGTT) of 311 obese children (age 10.8 ± 3.2 years). Diabetes and IGT were defined according to the American Diabetes Association criteria, IR as homeostasis model assessment (HOMA)-IR ≥3.4. RESULTS: Cases diagnosed with an OGTT if FPG ≥5.6 mmol/L, compared with an OGTT performed if FPG ≥5.6 mmol/L or HOMA-IR ≥3.4, were, respectively, 4 (80%) versus 5 (100%) with diabetes, 7 (28%) versus 16 (64%) with IGT, and 0 (0%) versus 93 (100%) with IR. CONCLUSIONS: Screening with FPG and FPI has equal burden compared with screening with FPG alone, identifies all patients with diabetes, and identifies more patients with precursors of diabetes

A Parallel SSOR Preconditioner for Lattice QCD

A parallelizable SSOR preconditioning scheme for Krylov subspace iterative solvers in lattice QCD applications involving Wilson fermions is presented. In actual Hybrid Monte Carlo and quark propagator calculations it helps to reduce the number of iterations by a factor of 2 compared to conventional odd-even preconditioning. This corresponds to a gain in cpu-time of 30\% - 70\% over odd-even preconditioning.Comment: Talk presented at LATTICE96(algorithms), 3 pages, LaTeX file, 3 epsf-files include