86 research outputs found
A literature survey of low-rank tensor approximation techniques
During the last years, low-rank tensor approximation has been established as
a new tool in scientific computing to address large-scale linear and
multilinear algebra problems, which would be intractable by classical
techniques. This survey attempts to give a literature overview of current
developments in this area, with an emphasis on function-related tensors
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 complexity using
the rank-structured approximation of basis functions, electron densities and
convolution integral operators all represented on 3D
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 lattice manifests the linear in computational work, ,
instead of the usual scaling by the Ewald-type approaches
Direct tensor-product solution of one-dimensional elliptic equations with parameter-dependent coefficients
We consider a one-dimensional second-order elliptic equation with a high-dimensional parameter in a hypercube as a parametric domain. Such a problem arises, for example, from the Karhunen–Loève expansion of a stochastic PDE posed in a one-dimensional physical domain. For the discretization in the parametric domain we use the collocation on a tensor-product grid. The paper is focused on the tensor-structured solution of the resulting multiparametric problem, which allows to avoid the curse of dimensionality owing to the use of the separation of parametric variables in the tensor train and quantized tensor train formats. We suggest an efficient tensor-structured preconditioning of the entire multiparametric family of one-dimensional elliptic problems and arrive at a direct solution formula. We compare this method to a tensor-structured preconditioned GMRES solver in a series of numerical experiments.</p
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 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 lattices due to reduced numerical
cost for 3D problems. The numerical simulations for both box-type and periodic
lattice chain in a 3D rectangular "tube" with up to
several hundred confirm the theoretical complexity bounds for the
block-structured eigenvalue solvers in the limit of large .Comment: 30 pages, 12 figures. arXiv admin note: substantial text overlap with
arXiv:1408.383
Tensor Networks for Solving Realistic Time-independent Boltzmann Neutron Transport Equation
Tensor network techniques, known for their low-rank approximation ability
that breaks the curse of dimensionality, are emerging as a foundation of new
mathematical methods for ultra-fast numerical solutions of high-dimensional
Partial Differential Equations (PDEs). Here, we present a mixed Tensor Train
(TT)/Quantized Tensor Train (QTT) approach for the numerical solution of
time-independent Boltzmann Neutron Transport equations (BNTEs) in Cartesian
geometry. Discretizing a realistic three-dimensional (3D) BNTE by (i) diamond
differencing, (ii) multigroup-in-energy, and (iii) discrete ordinate
collocation leads to huge generalized eigenvalue problems that generally
require a matrix-free approach and large computer clusters. Starting from this
discretization, we construct a TT representation of the PDE fields and discrete
operators, followed by a QTT representation of the TT cores and solving the
tensorized generalized eigenvalue problem in a fixed-point scheme with tensor
network optimization techniques. We validate our approach by applying it to two
realistic examples of 3D neutron transport problems, currently solved by the
PARallel TIme-dependent SN (PARTISN) solver. We demonstrate that our TT/QTT
method, executed on a standard desktop computer, leads to a yottabyte
compression of the memory storage, and more than 7500 times speedup with a
discrepancy of less than 1e-5 when compared to the PARTISN solution.Comment: 38 pages, 9 figure
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