Efficient multi-scale computation of products of orbitals in electronic structure calculations

DOI10.1007/S00791-011-0153-9MaRDI QIDQ414079zbMATH OpenOpenAlexFDO

Authors Sambasiva Rao Chinnamsetty, Wolfgang Hackbusch, Heinz-Jürgen Flad

Publication date 10 May 2012

Published in Computing and Visualization in Science (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s00791-011-0153-9

zbMATH Keywords

two-electron integralstensor product approximationDaubechies wavelet baseselectronic structure calculationsnon-standard approachproducts of orbitalsstandard approach

Mathematics Subject Classification ID

Computation of special functions and constants, construction of tables (65D20)

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Cites work

• scientific article; zbMATH DE number 3119996 (Why is no real title available?)
• scientific article; zbMATH DE number 1072439 (Why is no real title available?)
• Asymptotic regularity of solutions to Hartree-Fock equations with Coulomb potential
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
• How smooth is your wavelet? Wavelet regularity via thermodynamic formalism
• Nonlinear functionals of wavelet expansions -- adaptive reconstruction and fast evaluation
• On the Representation of Operators in Bases of Compactly Supported Wavelets
• Orthonormal bases of compactly supported wavelets
• Symmetric iterative interpolation processes
• Ten Lectures on Wavelets
• Tensor Rank and the Ill-Posedness of the Best Low-Rank Approximation Problem
• Tensor decomposition in electronic structure calculations on 3D Cartesian grids
• Using the Refinement Equation for Evaluating Integrals of Wavelets
• Wavelet tensor product approximation in electronic structure calculations

Cited in

(3)

• Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy
• Efficient computation of Hamiltonian matrix elements between non-orthogonal Slater determinants
• A literature survey of low-rank tensor approximation techniques

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