A novel Krylov subspace method for approximating Fr\'echet derivatives of large-scale matrix functions

TL;DR

This paper introduces a new Krylov subspace method based on a modified Arnoldi algorithm for efficiently approximating Fréchet derivatives of large matrix functions, improving convergence analysis and practical performance.

Contribution

A novel Krylov subspace method with a modified Arnoldi algorithm that better preserves structure and enhances convergence bounds for approximating Fréchet derivatives.

Findings

The proposed method improves convergence over standard approaches.

Numerical experiments demonstrate the effectiveness of the new algorithm.

Convergence can be bounded by polynomial approximation of the derivative f'.

Abstract

We present a novel Krylov subspace method for approximating $L_f(A, E) \vc{b}$, the matrix-vector product of the Fr\'echet derivative $L_f(A, E)$ of a large-scale matrix function $f(A)$ in direction $E$, a task that arises naturally in the sensitivity analysis of quantities involving matrix functions, such as centrality measures for networks. It also arises in the context of gradient-based methods for optimization problems that feature matrix functions, e.g., when fitting an evolution equation to an observed solution trajectory. In principle, the well-known identity \[ f\left( \begin{bmatrix} A & E \\ 0 & A \end{bmatrix} \right) \begin{bmatrix} 0 \\ \vc{b} \end{bmatrix} = \begin{bmatrix} L_f(A, E) \vc{b} \\ f(A) \vc{b} \end{bmatrix}, \] allows one to directly apply any standard Krylov subspace method, such as the Arnoldi algorithm, to address this task. However, this comes with the major disadvantage that the involved block triangular matrix has unfavorable spectral properties, which impede the convergence analysis and, to a certain extent, also the observed convergence. To avoid these difficulties, we propose a novel modification of the Arnoldi algorithm that aims at better preserving the block triangular structure. In turn, this allows one to bound the convergence of the modified method by the best polynomial approximation of the derivative $f^\prime$ on the numerical range of $A$. Several numerical experiments illustrate our findings.