76 research outputs found
Efficient computation of highly oscillatory integrals by using QTT tensor approximation
We propose a new method for the efficient approximation of a class of highly
oscillatory weighted integrals where the oscillatory function depends on the
frequency parameter , typically varying in a large interval. Our
approach is based, for fixed but arbitrary oscillator, on the pre-computation
and low-parametric approximation of certain -dependent prototype
functions whose evaluation leads in a straightforward way to recover the target
integral. The difficulty that arises is that these prototype functions consist
of oscillatory integrals and are itself oscillatory which makes them both
difficult to evaluate and to approximate. Here we use the quantized-tensor
train (QTT) approximation method for functional -vectors of logarithmic
complexity in in combination with a cross-approximation scheme for TT
tensors. This allows the accurate approximation and efficient storage of these
functions in the wide range of grid and frequency parameters. Numerical
examples illustrate the efficiency of the QTT-based numerical integration
scheme on various examples in one and several spatial dimensions.Comment: 20 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 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
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