Fast and accurate 3D tensor calculation of the Fock operator in a general basis

DOI10.1016/j.cpc.2012.06.007zbMath1302.81009OpenAlexW2043744008MaRDI QIDQ483804

Boris N. Khoromskij, D. Andrae, Venera Khoromskaia

Publication date: 17 December 2014

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2012.06.007

zbMATH Keywords

error estimatesHartree-Fock equationtensor-structured methodsgrid-based tensor approximation

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs (65M60) Computational methods for problems pertaining to quantum theory (81-08) Error bounds for initial value and initial-boundary value problems involving PDEs (65M15) Molecular physics (81V55) Complexity and performance of numerical algorithms (65Y20)

Related Items (10)

Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals ⋮ Tensorized low-rank circulant preconditioners for multilevel Toeplitz linear systems from high-dimensional fractional Riesz equations ⋮ Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach ⋮ Using the Tensor-Train Approach to Solve the Ground-State Eigenproblem for Hydrogen Molecules ⋮ Direct tensor-product solution of one-dimensional elliptic equations with parameter-dependent coefficients ⋮ A note on tensor chain approximation ⋮ Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation ⋮ Superfast Fourier transform using QTT approximation ⋮ Fast tensor method for summation of long‐range potentials on 3D lattices with defects ⋮ A literature survey of low-rank tensor approximation techniques

Uses Software

• MOLPRO

Cites Work

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