Kω -- open-source library for the shifted Krylov subspace method of the form (z I - H)x = b

DOI10.1016/J.CPC.2020.107536zbMATH Open1518.65002arXiv2001.08707OpenAlexW3047602799WikidataQ115045154 ScholiaQ115045154MaRDI QIDQ6040992FDOQ6040992

Authors: Takeo Hoshi, Mitsuaki Kawamura, Kazuyoshi Yoshimi, Yuichi Motoyama, Takahiro Misawa, Y. Yamaji, Synge Todo, Naoki Kawashima, Tomohiro Sogabe 

Publication date: 25 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: We develop K$omega$, an open-source linear algebra library for the shifted Krylov subspace methods. The methods solve a set of shifted linear equations $(z_{k}I-H)x^{(k)}=b,(k=0,1,2,\mathrm{...})$ for a given matrix $H$ and a vector $b$, simultaneously. The leading order of the operational cost is the same as that for a single equation. The shift invariance of the Krylov subspace is the mathematical foundation of the shifted Krylov subspace methods. Applications in materials science are presented to demonstrate the advantages of the algorithm over the standard Krylov subspace methods such as the Lanczos method. We introduce benchmark calculations of (i) an excited (optical) spectrum and (ii) intermediate eigenvalues by the contour integral on the complex plane. In combination with the quantum lattice solver $mathcalHPhi$, K$omega$ can realize parallel computation of excitation spectra and intermediate eigenvalues for various quantum lattice models.

Full work available at URL: https://arxiv.org/abs/2001.08707

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zbMATH Keywords

Krylov subspace methodnumerical linear algebraquantum lattice modelsshifted linear equations

Mathematics Subject Classification ID

Packaged methods for numerical algorithms (65Y15) Iterative numerical methods for linear systems (65F10) Software, source code, etc. for problems pertaining to numerical analysis (65-04)

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• Parallel stochastic estimation method of eigenvalue distribution

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