300 research outputs found

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

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    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(nlogn)O(n\log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n×n×nn\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×L×LL\times L\times L lattice manifests the linear in LL computational work, O(L)O(L), instead of the usual O(L3logL)O(L^3 \log L) scaling by the Ewald-type approaches

    A literature survey of low-rank tensor approximation techniques

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    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

    Fast truncation of mode ranks for bilinear tensor operations

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    We propose a fast algorithm for mode rank truncation of the result of a bilinear operation on 3-tensors given in the Tucker or canonical form. If the arguments and the result have mode sizes n and mode ranks r, the computation costs O(nr3+r4)O(nr^3 + r^4). The algorithm is based on the cross approximation of Gram matrices, and the accuracy of the resulted Tucker approximation is limited by square root of machine precision.Comment: 9 pages, 2 tables. Submitted to Numerical Linear Algebra and Applications, special edition for ICSMT conference, Hong Kong, January 201
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