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

DOI10.1016/J.CPC.2020.107536MaRDI QIDQ6040992zbMATH OpenOpenAlexWikidataFDO

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)

Copyright license Creative Commons Attribution 4.0 International

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

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)

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.

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Cites work

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