Block Circulant and Toeplitz Structures in the Linearized Hartree–Fock Equation on Finite Lattices: Tensor Approach

This paper introduces and analyses the new grid-based tensor approach to approximate solution of the elliptic eigenvalue problem for the 3D lattice-structured systems. We consider the linearized Hartree-Fock equation over a spatial $L_1\times L_2\times L_3$ lattice for both periodic and non-periodic problem setting, discretized in the localized Gaussian-type orbitals basis. In the periodic case, the Galerkin system matrix obeys a three-level block-circulant structure that allows the FFT-based diagonalization, while for the finite extended systems in a box (Dirichlet boundary conditions) we arrive at the perturbed block-Toeplitz representation providing fast matrix-vector multiplication and low storage size. The proposed grid-based tensor techniques manifest the twofold benefits: (a) the entries of the Fock matrix are computed by 1D operations using low-rank tensors represented on a 3D grid, (b) in the periodic case the low-rank tensor structure in the diagonal blocks of the Fock matrix in the Fourier space reduces the conventional 3D FFT to the product of 1D FFTs. Lattice type systems in a box with Dirichlet boundary conditions are treated numerically by our previous tensor solver for single molecules, which makes possible calculations on rather large $L_1\times L_2\times L_3$ lattices due to reduced numerical cost for 3D problems. The numerical simulations for both box-type and periodic $L\times 1\times 1$ lattice chain in a 3D rectangular "tube" with $L$ up to several hundred confirm the theoretical complexity bounds for the block-structured eigenvalue solvers in the limit of large $L$.Comment: 30 pages, 12 figures. arXiv admin note: substantial text overlap with arXiv:1408.383

Binscatter Regressions

We introduce the \texttt{Stata} (and \texttt{R}) package \textsf{Binsreg}, which implements the binscatter methods developed in \citet*{Cattaneo-Crump-Farrell-Feng_2019_Binscatter}. The package includes the commands \texttt{binsreg}, \texttt{binsregtest}, and \texttt{binsregselect}. The first command (\texttt{binsreg}) implements binscatter for the regression function and its derivatives, offering several point estimation, confidence intervals and confidence bands procedures, with particular focus on constructing binned scatter plots. The second command (\texttt{binsregtest}) implements hypothesis testing procedures for parametric specification and for nonparametric shape restrictions of the unknown regression function. Finally, the third command (\texttt{binsregselect}) implements data-driven number of bins selectors for binscatter implementation using either quantile-spaced or evenly-spaced binning/partitioning. All the commands allow for covariate adjustment, smoothness restrictions, weighting and clustering, among other features. A companion \texttt{R} package with the same capabilities is also available

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

Current-mode piecewise-linear function generators

We present a systematic design technique for current-mode piecewise-linear (PWL) function generators. It uses two building blocks: a high-resolution current rectifier, and a programmable current amplifier. We show how to arrange these blocks to obtain basic non-linearities from which generic characteristics are built through aggregations. Measurements from a 1.0 /spl mu/m CMOS prototype chip show 10 pA resolution in the rectification operation and 0.6% non-linearity errors in the programmable scaling operation for 2 /spl mu/A input current range

On Binscatter

Binscatter is very popular in applied microeconomics. It provides a flexible, yet parsimonious way of visualizing and summarizing large data sets in regression settings, and it is often used for informal evaluation of substantive hypotheses such as linearity or monotonicity of the regression function. This paper presents a foundational, thorough analysis of binscatter: we give an array of theoretical and practical results that aid both in understanding current practices (i.e., their validity or lack thereof) and in offering theory-based guidance for future applications. Our main results include principled number of bins selection, confidence intervals and bands, hypothesis tests for parametric and shape restrictions of the regression function, and several other new methods, applicable to canonical binscatter as well as higher-order polynomial, covariate-adjusted and smoothness-restricted extensions thereof. In particular, we highlight important methodological problems related to covariate adjustment methods used in current practice. We also discuss extensions to clustered data. Our results are illustrated with simulated and real data throughout. Companion general-purpose software packages for \texttt{Stata} and \texttt{R} are provided. Finally, from a technical perspective, new theoretical results for partitioning-based series estimation are obtained that may be of independent interest