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    Accelerating resonant spectroscopy simulations using multishifted biconjugate gradient

    Prakash Sharma1, Luogen Xu1, Fei Xue2, and Yao Wang1,*

    • 1Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    • 2School of Mathematical and Statistical Sciences, Clemson University, Clemson, South Carolina 29634, USA

    • *Contact author: yao.wang@emory.edu

    Phys. Rev. B 112, 115113 – Published 4 September, 2025

    DOI: https://doi.org/10.1103/gfdn-pyr2

    Abstract

    Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide essential insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area is often limited by the numerical challenges of solving Kramers-Heisenberg-type response functions for large-scale systems. To address this, we introduce a multishifted biconjugate gradient algorithm that exploits the shared structure of Krylov subspaces across spectra with varying incident energies, effectively reducing the computational complexity to that of linear spectroscopies. Both mathematical proofs and numerical benchmarks confirm that this algorithm substantially accelerates spectral simulations, achieving constant complexity independent of the number of incident energies, while ensuring accuracy and stability. This development provides a scalable, versatile framework for simulating advanced spectroscopies in quantum materials.

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