4 papers
Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating
Minakshi Verma, Peter Benner, Feliks Nüske
We present an approach to analyze long-timescale kinetics of molecular dynamics simulations - meta-stable states and transition timescales - by a tensor-based approximation of the…
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…
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…
A hybrid Chebyshev-Tucker tensor format for approximation of multivariate functions
Peter Benner, Boris N. Khoromskij, Venera Khoromskaia +1
We introduce and analyze a mesh-free two-level hybrid Chebyshev-Tucker tensor representation for approximating multivariate functions, which combines tensor-product Chebyshev inter…