24,686 research outputs found

    Point-charge electrostatics in disordered alloys

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    A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends linearly on the number N_i^(1) of unlike neighbors in its first coordination shell. Point charges extracted from recent large supercell (256-432 atom) local density approximation (LDA) calculations of Cu-Zn random alloys now enable an assessment of the physical validity and accuracy of the simple model. We find that this model accurately describes (i) the trends in q_i vs. N_i^(1), particularly for fcc alloys, (ii) the magnitudes of total electrostatic energies in random alloys, (iii) the relationships between constant-occupation-averaged charges and Coulomb shifts (i.e., the average over all sites occupied by either AA or BB atoms) in the random alloy, and (iv) the linear relation between the site charge q_i and the constant- charge-averaged Coulomb shift (i.e., the average over all sites with the same charge) for fcc alloys. However, for bcc alloys the fluctuations predicted by the model in the q_i vs. V_i relation exceed those found in the LDA supercell calculations. We find that (a) the fluctuations present in the model have a vanishing contribution to the electrostatic energy. (b) Generalizing the model to include a dependence of the charge on the atoms in the first three (two) shells in bcc (fcc) - rather than the first shell only - removes the fluctuations, in complete agreement with the LDA data. We also demonstrate an efficient way to extract charge transfer parameters of the generalized model from LDA calculations on small unit cells.Comment: 15 pages, ReVTeX galley format, 7 eps figures embedded using psfig, to be published in Phys. Rev.

    String Indexing for Patterns with Wildcards

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    We consider the problem of indexing a string tt of length nn to report the occurrences of a query pattern pp containing mm characters and jj wildcards. Let occocc be the number of occurrences of pp in tt, and σ\sigma the size of the alphabet. We obtain the following results. - A linear space index with query time O(m+σjloglogn+occ)O(m+\sigma^j \log \log n + occ). This significantly improves the previously best known linear space index by Lam et al. [ISAAC 2007], which requires query time Θ(jn)\Theta(jn) in the worst case. - An index with query time O(m+j+occ)O(m+j+occ) using space O(σk2nlogklogn)O(\sigma^{k^2} n \log^k \log n), where kk is the maximum number of wildcards allowed in the pattern. This is the first non-trivial bound with this query time. - A time-space trade-off, generalizing the index by Cole et al. [STOC 2004]. We also show that these indexes can be generalized to allow variable length gaps in the pattern. Our results are obtained using a novel combination of well-known and new techniques, which could be of independent interest

    Generalizing Permissive-Upgrade in Dynamic Information Flow Analysis

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    Preventing implicit information flows by dynamic program analysis requires coarse approximations that result in false positives, because a dynamic monitor sees only the executed trace of the program. One widely deployed method is the no-sensitive-upgrade check, which terminates a program whenever a variable's taint is upgraded (made more sensitive) due to a control dependence on tainted data. Although sound, this method is restrictive, e.g., it terminates the program even if the upgraded variable is never used subsequently. To counter this, Austin and Flanagan introduced the permissive-upgrade check, which allows a variable upgrade due to control dependence, but marks the variable "partially-leaked". The program is stopped later if it tries to use the partially-leaked variable. Permissive-upgrade handles the dead-variable assignment problem and remains sound. However, Austin and Flanagan develop permissive-upgrade only for a two-point (low-high) security lattice and indicate a generalization to pointwise products of such lattices. In this paper, we develop a non-trivial and non-obvious generalization of permissive-upgrade to arbitrary lattices. The key difficulty lies in finding a suitable notion of partial leaks that is both sound and permissive and in developing a suitable definition of memory equivalence that allows an inductive proof of soundness
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