Fast iterative solution of the Bethe-Salpeter eigenvalue problem using low-rank and QTT tensor approximation

DOI10.1016/J.JCP.2016.12.047zbMATH Open1376.65045arXiv1602.02646OpenAlexW2252696022WikidataQ115214797 ScholiaQ115214797MaRDI QIDQ1685252FDOQ1685252

Authors: P. Benner, V. Khoromskaia, Boris N. Khoromskij, Sergey Dolgov 

Publication date: 13 December 2017

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

Abstract: In this paper, we study and implement the structural iterative eigensolvers for the large-scale eigenvalue problem in the Bethe-Salpeter equation (BSE) based on the reduced basis approach via low-rank factorizations in generating matrices, introduced in the previous paper. The approach reduces numerical costs down to $mathcalO(N_b^2)$ in the size of atomic orbitals basis set, $N_b$, instead of practically intractable $mathcalO(N_b^6)$ complexity scaling for the direct diagonalization of the BSE matrix. As an alternative to rank approximation of the static screen interaction part of the BSE matrix, we propose to restrict it to a small active sub-block, with a size balancing the storage for rank-structured representations of other matrix blocks. We demonstrate that the enhanced reduced-block approximation exhibits higher precision within the controlled numerical cost, providing as well a distinct two-sided error estimate for the BSE eigenvalues. It is shown that further reduction of the asymptotic computational cost is possible due to ALS-type iteration in block tensor train (TT) format applied to the quantized-TT (QTT) tensor representation of both long eigenvectors and rank-structured matrix blocks. The QTT-rank of these entities possesses almost the same magnitude as the number of occupied orbitals in the molecular systems, $N_o$, hence the overall asymptotic complexity for solving the BSE problem can be estimated by $mathcalO(log(N_o)N_o^2)$. We confirm numerically a considerable decrease in computational time for the presented iterative approach applied to various compact and chain-type molecules, while supporting sufficient accuracy.

Full work available at URL: https://arxiv.org/abs/1602.02646

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zbMATH Keywords

tensor decompositionsmodel reductionBethe-Salpeter equationlow-rank matrixHartree-Fock calculusquantized-TT formatstructured eigensolvers

Mathematics Subject Classification ID

Multilinear algebra, tensor calculus (15A69) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) PDEs in connection with fluid mechanics (35Q35)

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Cited In (10)

• Doubling algorithm for the discretized Bethe-Salpeter eigenvalue problem
• Computing the density of states for optical spectra of molecules by low-rank and QTT tensor approximation
• Range-Separated Tensor Format for Many-Particle Modeling
• A Structure Preserving Lanczos Algorithm for Computing the Optical Absorption Spectrum
• Structure preserving parallel algorithms for solving the Bethe-Salpeter eigenvalue problem
• Fast optical absorption spectra calculations for periodic solid state systems
• Structure-preserving \(\Gamma\) QR and \(\Gamma\)-Lanczos algorithms for Bethe-Salpeter eigenvalue problems
• A Structure-Preserving Divide-and-Conquer Method for Pseudosymmetric Matrices
• Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018

Uses Software

• ARPACK
• BerkeleyGW
• lobpcg.m

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