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math.NA2026
Structure-preserving Krylov Subspace Approximations for the Matrix Exponential of Hamiltonian Matrices: A Comparative Study
Peter Benner, Heike Faßbender, Michel-Niklas Senn
We study structure-preserving Krylov subspace methods for approximating the matrix-vector products f(H)b, where H is a large Hamiltonian matrix and f denotes either the matrix expo…
math.NA2025
Fast tensor-based electrostatic energy calculations in the perspective of protein-ligand docking problem
Peter Benner, Boris N. Khoromskij, Venera Khoromskaia +1
We propose and justify a new approach for fast calculation of the electrostatic interaction energy of clusters of charged particles in constrained energy minimization in the framew…