A reduced basis method applied to the Restricted Hartree-Fock equations

Yvon Maday (1) , Ulrich Razafison (2)

1 LJLL - Laboratoire Jacques-Louis Lions
2 DAM - Division of Applied Mathematics

In this Note, we describe a reduced basis approximation method for the computation of some electronic structure in quantum chemistry, based on the Restricted Hartree-Fock equations. Numerical results are presented to show that this approach allows for reducing the complexity and potentially the computational costs.

Domaines: Analyse numérique [math.NA]

Yvon Maday, Ulrich Razafison. A reduced basis method applied to the Restricted Hartree-Fock equations. 2007. ⟨hal-00147500⟩