33,773 research outputs found

    Program to calculate pure angular momentum coefficients in jj-coupling

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    A program for computing pure angular momentum coefficients in relativistic atomic structure for any scalar one- and two-particle operator is presented. The program, written in Fortran 90/95 and based on techniques of second quantization, irreducible tensorial operators, quasispin and the theory of angular momentum, is intended to replace existing angular coefficient modules from GRASP92. The new module uses a different decomposition of the coefficients as sums of products of pure angular momentum coefficients, which depend only on the tensor rank of the interaction but not on its details, with effective interaction strengths of specific interactions. This saves memory and reduces the computational cost of big calculations signficantly

    Phase Field Crystals as a Coarse-Graining in Time of Molecular Dynamics

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    Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC can be interpreted as the result of applying coarse-graining in time to the microscopic density field of molecular dynamics simulations. We take the form of the free energy for the phase field from the classical density functional theory of inhomogeneous liquids and then choose coefficients to match the structure factor of the time coarse-grained microscopic density field. As an example, we show how to construct a PFC free energy for Weber and Stillinger's two-dimensional square crystal potential which models a system of proteins suspended in a membrane.Comment: 5 pages, 4 figures, typos corrected, more explanation in parts, equilib vs non-equilib clarifie

    Characterizing Strategic Cascades on Networks

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    Transmission of disease, spread of information and rumors, adoption of new products, and many other network phenomena can be fruitfully modeled as cascading processes, where actions chosen by nodes influence the subsequent behavior of neighbors in the network graph. Current literature on cascades tends to assume nodes choose myopically based on the state of choices already taken by other nodes. We examine the possibility of strategic choice, where agents representing nodes anticipate the choices of others who have not yet decided, and take into account their own influence on such choices. Our study employs the framework of Chierichetti et al. [2012], who (under assumption of myopic node behavior) investigate the scheduling of node decisions to promote cascades of product adoptions preferred by the scheduler. We show that when nodes behave strategically, outcomes can be extremely different. We exhibit cases where in the strategic setting 100% of agents adopt, but in the myopic setting only an arbitrarily small epsilon % do. Conversely, we present cases where in the strategic setting 0% of agents adopt, but in the myopic setting (100-epsilon)% do, for any constant epsilon > 0. Additionally, we prove some properties of cascade processes with strategic agents, both in general and for particular classes of graphs.Comment: To appear in EC 201
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