Using the distribution of cells by dimension in a cylindrical algebraic decomposition

We investigate the distribution of cells by dimension in cylindrical algebraic decompositions (CADs). We find that they follow a standard distribution which seems largely independent of the underlying problem or CAD algorithm used. Rather, the distribution is inherent to the cylindrical structure and determined mostly by the number of variables. This insight is then combined with an algorithm that produces only full-dimensional cells to give an accurate method of predicting the number of cells in a complete CAD. Since constructing only full-dimensional cells is relatively inexpensive (involving no costly algebraic number calculations) this leads to heuristics for helping with various questions of problem formulation for CAD, such as choosing an optimal variable ordering. Our experiments demonstrate that this approach can be highly effective.Comment: 8 page

Tensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, led to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in $O(n\log n)$ complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D $n\times n\times n$ Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D ``density fitting`` scheme. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excited states, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is related to the recent attempts to develop a tensor-based Hartree-Fock numerical scheme for finite lattice-structured systems, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a $L\times L\times L$ lattice manifests the linear in $L$ computational work, $O(L)$, instead of the usual $O(L^3 \log L)$ scaling by the Ewald-type approaches

Far-Field Compression for Fast Kernel Summation Methods in High Dimensions

We consider fast kernel summations in high dimensions: given a large set of points in $d$ dimensions (with $d \gg 3$) and a pair-potential function (the {\em kernel} function), we compute a weighted sum of all pairwise kernel interactions for each point in the set. Direct summation is equivalent to a (dense) matrix-vector multiplication and scales quadratically with the number of points. Fast kernel summation algorithms reduce this cost to log-linear or linear complexity. Treecodes and Fast Multipole Methods (FMMs) deliver tremendous speedups by constructing approximate representations of interactions of points that are far from each other. In algebraic terms, these representations correspond to low-rank approximations of blocks of the overall interaction matrix. Existing approaches require an excessive number of kernel evaluations with increasing $d$ and number of points in the dataset. To address this issue, we use a randomized algebraic approach in which we first sample the rows of a block and then construct its approximate, low-rank interpolative decomposition. We examine the feasibility of this approach theoretically and experimentally. We provide a new theoretical result showing a tighter bound on the reconstruction error from uniformly sampling rows than the existing state-of-the-art. We demonstrate that our sampling approach is competitive with existing (but prohibitively expensive) methods from the literature. We also construct kernel matrices for the Laplacian, Gaussian, and polynomial kernels -- all commonly used in physics and data analysis. We explore the numerical properties of blocks of these matrices, and show that they are amenable to our approach. Depending on the data set, our randomized algorithm can successfully compute low rank approximations in high dimensions. We report results for data sets with ambient dimensions from four to 1,000.Comment: 43 pages, 21 figure

Black Box White Arrow

The present paper proposes a new and systematic approach to the so-called black box group methods in computational group theory. Instead of a single black box, we consider categories of black boxes and their morphisms. This makes new classes of black box problems accessible. For example, we can enrich black box groups by actions of outer automorphisms. As an example of application of this technique, we construct Frobenius maps on black box groups of untwisted Lie type in odd characteristic (Section 6) and inverse-transpose automorphisms on black box groups encrypting ${\rm (P)SL}_n(\mathbb{F}_q)$. One of the advantages of our approach is that it allows us to work in black box groups over finite fields of big characteristic. Another advantage is explanatory power of our methods; as an example, we explain Kantor's and Kassabov's construction of an involution in black box groups encrypting ${\rm SL}_2(2^n)$. Due to the nature of our work we also have to discuss a few methodological issues of the black box group theory. The paper is further development of our text "Fifty shades of black" [arXiv:1308.2487], and repeats parts of it, but under a weaker axioms for black box groups.Comment: arXiv admin note: substantial text overlap with arXiv:1308.248

Computational linear algebra over finite fields

We present here algorithms for efficient computation of linear algebra problems over finite fields

Accurate and Efficient Expression Evaluation and Linear Algebra

We survey and unify recent results on the existence of accurate algorithms for evaluating multivariate polynomials, and more generally for accurate numerical linear algebra with structured matrices. By "accurate" we mean that the computed answer has relative error less than 1, i.e., has some correct leading digits. We also address efficiency, by which we mean algorithms that run in polynomial time in the size of the input. Our results will depend strongly on the model of arithmetic: Most of our results will use the so-called Traditional Model (TM). We give a set of necessary and sufficient conditions to decide whether a high accuracy algorithm exists in the TM, and describe progress toward a decision procedure that will take any problem and provide either a high accuracy algorithm or a proof that none exists. When no accurate algorithm exists in the TM, it is natural to extend the set of available accurate operations by a library of additional operations, such as $x+y+z$, dot products, or indeed any enumerable set which could then be used to build further accurate algorithms. We show how our accurate algorithms and decision procedure for finding them extend to this case. Finally, we address other models of arithmetic, and the relationship between (im)possibility in the TM and (in)efficient algorithms operating on numbers represented as bit strings.Comment: 49 pages, 6 figures, 1 tabl