2,944 research outputs found
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
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
MADNESS (multiresolution adaptive numerical environment for scientific
simulation) is a high-level software environment for solving integral and
differential equations in many dimensions that uses adaptive and fast harmonic
analysis methods with guaranteed precision based on multiresolution analysis
and separated representations. Underpinning the numerical capabilities is a
powerful petascale parallel programming environment that aims to increase both
programmer productivity and code scalability. This paper describes the features
and capabilities of MADNESS and briefly discusses some current applications in
chemistry and several areas of physics
Fast cubature of high dimensional biharmonic potential based on Approximate Approximations
We derive new formulas for the high dimensional biharmonic potential acting
on Gaussians or Gaussians times special polynomials. These formulas can be used
to construct accurate cubature formulas of an arbitrary high order which are
fast and effective also in very high dimensions. Numerical tests show that the
formulas are accurate and provide the predicted approximation rate (O(h^8)) up
to the dimension 10^7
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