Computation of the Hartree-Fock exchange by the tensor-structured methods

DOI10.2478/CMAM-2010-0012MaRDI QIDQ2439941zbMATHOpenAlexFDO

Authors V. Khoromskaia

Publication date 26 March 2014

Published in Computational Methods in Applied Mathematics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.2478/cmam-2010-0012

zbMATH Keywords

canonical modeltensor-structured methodsexchange matrixdiscrete tensor convolutionHartree-Fock operatortensor-product basis functions

Mathematics Subject Classification ID

Computational methods for sparse matrices (65F50) Iterative numerical methods for linear systems (65F10) Spectral, collocation and related methods for boundary value problems involving PDEs (65N35)

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• Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals
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• Black-box Hartree-Fock solver by tensor numerical methods
• Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format
• A literature survey of low-rank tensor approximation techniques
• \(O(d \log N)\)-quantics approximation of \(N\)-\(d\) tensors in high-dimensional numerical modeling
• Wavelet tensor product approximation in electronic structure calculations
• Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry
• QTT representation of the Hartree and exchange operators in electronic structure calculations
• Low-rank tensor representation of Slater-type and hydrogen-like orbitals.
• Using the Tensor-Train Approach to Solve the Ground-State Eigenproblem for Hydrogen Molecules
• Fast multidimensional convolution in low-rank tensor formats via cross approximation
• Numerical solution of the Hartree-Fock equation by multilevel tensor-structured methods
• Constructive representation of functions in low-rank tensor formats
• Grid-based electronic structure calculations: the tensor decomposition approach
• Fast and accurate 3D tensor calculation of the Fock operator in a general basis

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