3 papers
math.OC2024
Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions
Laurent Vidal, Tommaso Nottoli, Filippo Lipparini +1
We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF a…
math.NA2022
Modified-operator method for the calculation of band diagrams of crystalline materials
Eric Cancès, Muhammad Hassan, Laurent Vidal
In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schrödinger operators. As a consequence of Bloch's theorem,…
math.NA2022
On basis set optimisation in quantum chemistry
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-s…