5 papers
Benchmarking machine-learning interatomic potentials using classical force fields
Johannes Sandberg, Geneviève Dusson, Julien Lam
We propose a rational comparison between several well-known machine-learning interatomic potentials (linear atomic cluster expansion, the Behler-Parrinello high-dimensional neural…
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…
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,…
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…
An Application of Reduced Basis Methods to Core Computation in APOLLO3
Yonah Conjungo Taumhas, Geneviève Dusson, Virginie Ehrlacher +2
In the aim of reducing the computational cost of the resolution of parameter-dependent eigenvalue problems, a model order reduction (MOR) procedure is proposed. We focus on the cas…