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We study large, sparse generalized eigenvalue problems for matrix pencils, where one of the matrices is Hamiltonian and the other skew Hamiltonian. Problems of this form arise in the numerical simulation of elastic deformation of anisotropic materials, in structural mechanics and in the linear-quadratic control problem for partial di erential equations. We develop a structure-preserving skew-Hamiltonian, isotropic, implicitly-restarted shift-and-invert Arnoldi algorithm (SHIRA). Several numerical examples demonstrate the superiority of SHIRA over a competing unstructured method.

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We use numerical optimization to find a one-dimensional potential energy function that yields the largest hyperpolarizability, which we find is within 30% of the fundamental limit. Our results reveal insights into the character of the potential energy functions and wave functions that lead to the largest hyperpolarizability. We suggest that donor-acceptor molecules with a conjugated bridge with many sites of reduced conjugation to impart conjugation modulation may be the best paradigm for making materials with huge hyperpolarizabilities that approach the fundamental limit.

In the spirit of the Hamiltonian QR algorithm and other bidirectional chasing algorithms, a structure-preserving variant of the implicit QR algorithm for palindromic eigenvalue problems is proposed. This new palindromic QR algorithm is strongly backward stable and requires less operations than the standard QZ algorithm, but is restricted to matrix classes where a preliminary reduction to structured Hessenberg form can be performed. By an extension of the implicit Q theorem, the palindromic QR algorithm is shown to be equivalent to a previously developed explicit version. Also, the classical convergence theory for the QR algorithm can be extended to prove local quadratic convergence. We briefly demonstrate how even eigenvalue problems can be addressed by similar techniques. C. Schröder supported by Deutsche Forschungsgemeinschaft through Matheon, the DFG Research Center Mathematics for key technologies in Berlin. D. S. Watkins partly supported by Deutsche Forschungsgemeinschaft through Matheon,