Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost

DOI10.1016/J.JCP.2015.09.014MaRDI QIDQ2374827zbMATH OpenOpenAlexFDO

Authors Lexing Ying, Jianfeng Lu

Publication date 5 December 2016

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1410.7757

zbMATH Keywords

column selectionCoulomb repulsion integralelectronic structuretensor compression

Mathematics Subject Classification ID

Multilinear algebra, tensor calculus (15A69) Numerical linear algebra (65F99) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45)

Abstract: Electron repulsion integral tensor has ubiquitous applications in quantum chemistry calculations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with $mathcalO(n{N}^{2}logN)$ computational cost, where $N$ is the number of orbital functions and $n$ is the number of spatial grid points that the discretization of each orbital function has. The algorithm is based on a novel strategy of density fitting using a selection of a subset of spatial grid points to approximate the pair products of orbital functions on the whole domain.

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Cited in

(15)

• Cubic scaling algorithms for RPA correlation using interpolative separable density fitting
• A cubic scaling algorithm for excited states calculations in particle-particle random phase approximation
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
• Split representation of adaptively compressed polarizability operator
• Triangles and triple products of Laplace eigenfunctions
• Approximating pointwise products of Laplacian eigenfunctions
• Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation
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• Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations
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• On the concentration of the Fourier coefficients for products of Laplace-Beltrami eigenfunctions on real-analytic manifolds
• Fast optical absorption spectra calculations for periodic solid state systems

Describes a project that uses

Uses Software

• KSSOLV

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