Linear Response Calculations of Spin Fluctuations

A variational formulation of the time--dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional and a muffin-tin-orbital representation, the efficiency of the approach is demonstrated by applications to selected magnetic and strongly paramagnetic metals. The results are found to be consistent with experiment and are compared with previous theoretical calculations.Comment: 11 pages, RevTex; 3 Figures, postscript, high-resolution printing (~1200dpi) is desire

Enhancing spatial accuracy of mobile phone data using multi-temporal dasymetric interpolation

Novel digital data sources allow us to attain enhanced knowledge about locations and mobilities of people in space and time. Already a fast-growing body of literature demonstrates the applicability and feasibility of mobile phone-based data in social sciences for considering mobile devices as proxies for people. However, the implementation of such data imposes many theoretical and methodological challenges. One major issue is the uneven spatial resolution of mobile phone data due to the spatial configuration of mobile network base stations and its spatial interpolation. To date, different interpolation techniques are applied to transform mobile phone data into other spatial divisions. However, these do not consider the temporality and societal context that shapes the human presence and mobility in space and time. The paper aims, first, to contribute to mobile phone-based research by addressing the need to give more attention to the spatial interpolation of given data, and further by proposing a dasymetric interpolation approach to enhance the spatial accuracy of mobile phone data. Second, it contributes to population modelling research by combining spatial, temporal and volumetric dasymetric mapping and integrating it with mobile phone data. In doing so, the paper presents a generic conceptual framework of a multi-temporal function-based dasymetric (MFD) interpolation method for mobile phone data. Empirical results demonstrate how the proposed interpolation method can improve the spatial accuracy of both night-time and daytime population distributions derived from different mobile phone data sets by taking advantage of ancillary data sources. The proposed interpolation method can be applied for both location- and person-based research, and is a fruitful starting point for improving the spatial interpolation methods for mobile phone data. We share the implementation of our method in GitHub as open access Python code.Peer reviewe

Tractable non-local correlation density functionals for flat surfaces and slabs

A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate the resulting expressions in the case of flat surfaces, a method leading to an order reduction in computational complexity, is presented. Results for the interaction of two parallel jellium slabs are shown to agree with those of a recent RPA calculation (J.F. Dobson and J. Wang, Phys. Rev. Lett. 82, 2123 1999). The method is easy to use; its input consists of the electron density of the system, and we show that it can be successfully approximated by the electron densities of the interacting fragments. Results for the surface correlation energy of jellium compare very well with those of other studies. The correlation-interaction energy between two parallel jellia is calculated for all separations d, and substantial saturation effects are predicted.Comment: 10 pages, 6 figure

Excitations of a Bose-condensed gas in anisotropic traps

We investigate the zero-temperature collective excitations of a Bose-condensed atomic gas in anisotropic parabolic traps. The condensate density is determined by solving the Gross-Pitaevskii (GP) equation using a spherical harmonic expansion. The GP eigenfunctions are then used to solve the Bogoliubov equations to obtain the collective excitation frequencies and mode densities. The frequencies of the various modes, classified by their parity and the axial angular momentum quantum number, m, are mapped out as a function of the axial anisotropy. Specific emphasis is placed upon the evolution of these modes from the modes in the limit of an isotropic trap.Comment: 7 pages Revtex, 9 Postscript figure

Unified Treatment of Asymptotic van der Waals Forces

In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron densities of the interacting fragments and the static polarizability or the static image plane, which can be easily evaluated in a ground-state density-functional calculation for each fragment. Results for separated atoms, molecules, and for atoms/molecules outside surfaces are in agreement with those of other, more elaborate, calculations.Comment: 6 pages, 5 figure

Profiling a decade of information systems frontiers’ research

This article analyses the first ten years of research published in the Information Systems Frontiers (ISF) from 1999 to 2008. The analysis of the published material includes examining variables such as most productive authors, citation analysis, universities associated with the most publications, geographic diversity, authors’ backgrounds and research methods. The keyword analysis suggests that ISF research has evolved from establishing concepts and domain of information systems (IS), technology and management to contemporary issues such as outsourcing, web services and security. The analysis presented in this paper has identified intellectually significant studies that have contributed to the development and accumulation of intellectual wealth of ISF. The analysis has also identified authors published in other journals whose work largely shaped and guided the researchers published in ISF. This research has implications for researchers, journal editors, and research institutions

Analytic structure factors and pair-correlation functions for the unpolarized homogeneous electron gas

We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a combination of analytic constraints and fitting procedures to quantum Monte Carlo data, and, in comparison to previous attempts (i) fulfills more known integral and differential properties of the exact pair-correlation function, (ii) is analytic both in real and in reciprocal space, and (iii) accurately interpolates the newest, extensive diffusion-Monte Carlo data of Ortiz, Harris and Ballone [Phys. Rev. Lett. 82, 5317 (1999)]. This can be of interest for the study of electron correlations of real materials and for the construction of new exchange and correlation energy density functionals.Comment: 14 pages, 5 figures, submitted to Phys. Rev.

Magnetoplasmon excitations in arrays of circular and noncircular quantum dots

We have investigated the magnetoplasmon excitations in arrays of circular and noncircular quantum dots within the Thomas-Fermi-Dirac-von Weizs\"acker approximation. Deviations from the ideal collective excitations of isolated parabolically confined electrons arise from local perturbations of the confining potential as well as interdot Coulomb interactions. The latter are unimportant unless the interdot separations are of the order of the size of the dots. Local perturbations such as radial anharmonicity and noncircular symmetry lead to clear signatures of the violation of the generalized Kohn theorem. In particular, the reduction of the local symmetry from SO(2) to $C_4$ results in a resonant coupling of different modes and an observable anticrossing behaviour in the power absorption spectrum. Our results are in good agreement with recent far-infrared (FIR) transmission experiments.Comment: 25 pages, 6 figures, typeset in RevTe

Multi-step self-guided pathways for shape-changing metamaterials

Multi-step pathways, constituted of a sequence of reconfigurations, are central to a wide variety of natural and man-made systems. Such pathways autonomously execute in self-guided processes such as protein folding and self-assembly, but require external control in macroscopic mechanical systems, provided by, e.g., actuators in robotics or manual folding in origami. Here we introduce shape-changing mechanical metamaterials, that exhibit self-guided multi-step pathways in response to global uniform compression. Their design combines strongly nonlinear mechanical elements with a multimodal architecture that allows for a sequence of topological reconfigurations, i.e., modifications of the topology caused by the formation of internal self-contacts. We realized such metamaterials by digital manufacturing, and show that the pathway and final configuration can be controlled by rational design of the nonlinear mechanical elements. We furthermore demonstrate that self-contacts suppress pathway errors. Finally, we demonstrate how hierarchical architectures allow to extend the number of distinct reconfiguration steps. Our work establishes general principles for designing mechanical pathways, opening new avenues for self-folding media, pluripotent materials, and pliable devices in, e.g., stretchable electronics and soft robotics.Comment: 16 pages, 3 main figures, 10 extended data figures. See https://youtu.be/8m1QfkMFL0I for an explanatory vide

Many-body GW calculations of ground-state properties: Quasi-2D electron systems and van der Waals forces

We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogeneous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives notably better results than the well-known random-phase approximation, at a similar computational cost. These results establish GW as a superior alternative to standard DFT schemes without the expensive numerical effort required by quantum Monte Carlo simulations