Tensor-structured factorized calculation of two-electron integrals in a general basis

DOI10.1137/120884067MaRDI QIDQ5300126zbMATH OpenOpenAlexFDO

Authors Boris N. Khoromskij, Reinhold Schneider, V. Khoromskaia

Publication date 26 June 2013

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://semanticscholar.org/paper/4c85e36348dd521ffe1b557aeb8252bf1c093890

zbMATH Keywords

two-electron integralsHartree-Fock equationtensor-structured approximationColoumb and exchange matricesquantized approximation of vectorsreduced higher-order SVDtruncated Cholesky decomposition

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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(23)

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• Fast low‐rank approximations of multidimensional integrals in ion‐atomic collisions modelling
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• Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry
• Grid-based electronic structure calculations: the tensor decomposition approach
• Approximating Matrices with Multiple Symmetries
• Low-rank tensor representation of Slater-type and hydrogen-like orbitals.
• Computing the density of states for optical spectra of molecules by low-rank and QTT tensor approximation
• Low-rank tensor methods for partial differential equations
• A closed-form relation for dimension-dependent two-electron matrix elements of the interelectronic distance
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• Computation of extreme eigenvalues in higher dimensions using block tensor train format
• A low-rank approach to the computation of path integrals
• Fast multidimensional convolution in low-rank tensor formats via cross approximation
• Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals
• Fast Coulomb matrix construction via compressing the interactions between continuous charge distributions
• Novel alternating update method for low rank approximation of structured matrices
• A literature survey of low-rank tensor approximation techniques
• Direct tensor-product solution of one-dimensional elliptic equations with parameter-dependent coefficients
• A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent Hartree Fock frame
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
• Fast iterative solution of the Bethe-Salpeter eigenvalue problem using low-rank and QTT tensor approximation

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