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

A non-linear structure preserving matrix method for the low rank approximation of the Sylvester resultant matrix

A non-linear structure preserving matrix method for the computation of a structured low rank approximation S((f) over bar , (g) over bar) of the Sylvester resultant matrix S(f , g) of two inexact polynomials f = f(y) and g = g(y) is considered in this paper. It is shown that considerably improved results are obtained when f (y) and g(y) are processed prior to the computation of S((f) over bar , (g) over bar), and that these preprocessing operations introduce two parameters. These parameters can either be held constant during the computation of S((f) over bar , (g) over bar), which leads to a linear structure preserving matrix method, or they can be incremented during the computation of S((f) over bar, (g) over bar), which leads to a non-linear structure preserving matrix method. It is shown that the non-linear method yields a better structured low rank approximation of S((f) over bar , (g) over bar) and that the assignment of f (y) and g(y) is important because S((f) over bar , (g) over bar) may be a good structured low rank approximation of S(f, g), but S((f) over bar , (g) over bar) may be a poor structured low rank approximation of S (g f) because its numerical rank is not defined. Examples that illustrate the differences between the linear and non-linear structure preserving matrix methods, and the importance of the assignment off (y) and g(y), are shown. (C) 2010 Elsevier B.V. All rights reserved

Structured total least norm and approximate GCDs of inexact polynomials

The determination of an approximate greatest common divisor (GCD) of two inexact polynomials f=f(y) and g=g(y) arises in several applications, including signal processing and control. This approximate GCD can be obtained by computing a structured low rank approximation S*(f,g) of the Sylvester resultant matrix S(f,g). In this paper, the method of structured total least norm (STLN) is used to compute a low rank approximation of S(f,g), and it is shown that important issues that have a considerable effect on the approximate GCD have not been considered. For example, the established works only yield one matrix S*(f,g), and therefore one approximate GCD, but it is shown in this paper that a family of structured low rank approximations can be computed, each member of which yields a different approximate GCD. Examples that illustrate the importance of these and other issues are presented