2 papers
math.NA2026
On the Regularity and Interpolation of Coupled Cluster Amplitudes in Canonical Orbital Basis
Jonas Beck, Benjamin Stamm
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation,…
math.NA2025
Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
Andrea Bordignon, Geneviève Dusson, Ãric Cancès +3
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex…