Adjoint-based exact Hessian computation

Abstract: We consider a scalar function depending on a numerical solution of an initial value problem, and its second-derivative (Hessian) matrix for the initial value. The need to extract the information of the Hessian or to solve a linear system having the Hessian as a coefficient matrix arises in many research fields such as optimization, Bayesian estimation, and uncertainty quantification. From the perspective of memory efficiency, these tasks often employ a Krylov subspace method that does not need to hold the Hessian matrix explicitly and only requires computing the multiplication of the Hessian and a given vector. One of the ways to obtain an approximation of such Hessian-vector multiplication is to integrate the so-called second-order adjoint system numerically. However, the error in the approximation could be significant even if the numerical integration to the second-order adjoint system is sufficiently accurate. This paper presents a novel algorithm that computes the intended Hessian-vector multiplication exactly and efficiently. For this aim, we give a new concise derivation of the second-order adjoint system and show that the intended multiplication can be computed exactly by applying a particular numerical method to the second-order adjoint system. In the discussion, symplectic partitioned Runge--Kutta methods play an essential role.