Kω - Open-source library for the shifted Krylov subspace method of the form (zI - H)x = b

Published: 19-08-2020| Version 1 | DOI: 10.17632/mt928nz5r3.1
Takeo Hoshi,
Mitsuaki Kawamura,
Kazuyoshi Yoshimi,
Yuichi Motoyama,
Takahiro Misawa,
Youhei Yamaji,
Synge Todo,
Naoki Kawashima,
Tomohiro Sogabe


We develop Kω, 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, ...) 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 HΦ, Kω can realize parallel computation of excitation spectra and intermediate eigenvalues for various quantum lattice models.