Abstract. Many inverse problems for differential equations can be formulated as optimal control problems. It is well known that inverse problems often need to be regularized to obtain good approximations. This work presents a systematic method to regularize and to establish error estimates for approximations to some control problems in high dimension, based on symplectic approximation of the Hamiltonian system for the control problem. In particular the work derives error estimates and constructs regularizations for numerical approximations to optimally controlled ordinary differential equations in R d , with non smooth control. Though optimal controls in general become non smooth, viscosity solutions to the corresponding Hamilton-Jacobi-Bellman equation provide good theoretical foundation, but poor computational efficiency in high dimensions. The computational method here uses the adjoint variable and works efficiently also for high dimensional problems with d 1. Controls can be discontinuous due to a lack of regularity in the Hamiltonian or due to colliding backward paths, i.e. shocks. The error analysis, for both these cases, is based on consistency with the Hamilton-Jacobi-Bellman equation, in the viscosity solution sense, and a discrete Pontryagin principle: the bi-characteristic Hamiltonian ODE system is solved with a C 2 approximate Hamiltonian. The error analysis leads to estimates useful also in high dimensions since the bounds depend on the Lipschitz norms of the Hamiltonian and the gradient of the value function but not on d explicitly. Applications to inverse implied volatility estimation, in mathematical finance, and to a topology optimization problem are presented. An advantage with the Pontryagin based method is that the Newton method can be applied to efficiently solve the discrete nonlinear Hamiltonian system, with a sparse Jacobian that can be calculated explicitly.Mathematics Subject Classification. 49M29, 49L25.
Abstract. It is known that ab initio molecular dynamics based on the electron ground-state eigenvalue can be used to approximate quantum observables in the canonical ensemble when the temperature is low compared to the first electron eigenvalue gap. This work proves that a certain weighted average of the different ab initio dynamics, corresponding to each electron eigenvalue, approximates quantum observables for any temperature. The proof uses the semiclassical Weyl law to show that canonical quantum observables of nuclei-electron systems, based on matrix-valued Hamiltonian symbols, can be approximated by ab initio molecular dynamics with the error proportional to the electron-nuclei mass ratio. The result covers observables that depend on time correlations. A combination of the Hilbert-Schmidt inner product for quantum operators and Weyl's law shows that the error estimate holds for observables and Hamiltonian symbols that have three and five bounded derivatives, respectively, provided the electron eigenvalues are distinct for any nuclei position and the observables are in the diagonal form with respect to the electron eigenstates.
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