3 papers
math.OC2026
An algorithm for dynamical quantum optimal transport with applications to quantum chemistry
Genevieve Dusson, Virginie Ehrlacher, Etienne Obermeyer
Quantum optimal transport (QOT) is a rapidly developing field. Among the many formulations of this adaptation of classical optimal transport (OT) to spaces of density matrices, we…
physics.comp-ph2025
Copula methods for modeling pair densities in density functional theory
Geneviève Dusson, Claudia Klüppelberg, Gero Friesecke
We propose a new approach towards approximating the density-to-pair-density map based on copula theory from statistics. We extend the copula theory to multi-dimensional marginals,…
math.OC2024
Comparison between tensor methods and neural networks in electronic structure calculations
Mathias Dus, Geneviève Dusson, Virginie Ehrlacher +2
This article compares the tensor method density matrix renormalization group (DMRG) with two neural network based methods -namely FermiNet and PauliNet) for determining the ground…