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We have decided to discontinue the publication of preprints on our preprint server as of 1 March 2024. The publication culture within mathematics has changed so much due to the rise of repositories such as ArXiV (www.arxiv.org) that we are encouraging all institute members to make their preprints available there. An institute's repository in its previous form is, therefore, unnecessary. The preprints published to date will remain available here, but we will not add any new preprints here.

MiS Preprint
35/2018

Computing the density of states for optical spectra by low-rank and QTT tensor approximation

Peter Benner, Venera Khoromskaia, Boris N. Khoromskij and Chao Yang

Abstract

In this paper, we introduce a new interpolation scheme to approximate the density of states (DOS) for a class of rank-structured matrices with application to the Tamm-Dancoff approximation (TDA) of the Bethe-Salpeter equation (BSE). The presented approach for approximating the DOS is based on two main techniques. First, we propose an economical method for calculating the traces of parametric matrix resolvents at interpolation points by taking advantage of the block-diagonal plus low-rank matrix structure described in [6,3] for the BSE/TDA problem. Second, we show that a regularized or smoothed DOS discretized on a fine grid of size $N$ can be accurately represented by a low rank quantized tensor train (QTT) tensor that can be determined through a least squares fitting procedure. The latter provides good approximation properties for strictly oscillating DOS functions with multiple gaps, and requires asymptotically much fewer ($O(\log N)$) functional calls compared with the full grid size $N$. This approach allows us to overcome the computational difficulties of the traditional schemes by avoiding both the need of stochastic sampling and interpolation by problem independent functions like polynomials etc. Numerical tests indicate that the QTT approach yields accurate recovery of DOS associated with problems that contain relatively large spectral gaps. The QTT tensor rank only weakly depends on the size of a molecular system which paves the way for treating large-scale spectral problems.

Received:
May 9, 2018
Published:
May 22, 2018
MSC Codes:
65F30, 65F50, 65N35, 65F10
Keywords:
Bethe-Salpeter equation, density of states, absorption spectrum, tensor decompositions, low-rank matrix, QTT tensor approximation, model reduction

Related publications

inJournal
2019 Repository Open Access
Peter Benner, Venera Khoromskaia, Boris N. Khoromskij and Chao Yang

Computing the density of states for optical spectra of molecules by low-rank and QTT tensor approximation

In: Journal of computational physics, 382 (2019), pp. 221-239