Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations

Eric Cancès; Katarzyna Pernal

doi:10.1063/1.2888550

Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations

J Chem Phys. 2008 Apr 7;128(13):134108. doi: 10.1063/1.2888550.

Authors

Eric Cancès¹, Katarzyna Pernal

Affiliation

¹ CERMICS, Ecole des Ponts and INRIA, 6 & 8 Avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2, France. cances@cermics.enpc.fr

PMID: 18397054
DOI: 10.1063/1.2888550

Abstract

We present projected gradient algorithms designed for optimizing various functionals defined on the set of N-representable one-electron reduced density matrices. We show that projected gradient algorithms are efficient in minimizing the Hartree-Fock or the Muller-Buijse-Baerends functional. On the other hand, they converge very slowly when applied to the recently proposed BBk (k=1,2,3) functionals [O. Gritsenko et al., J. Chem. Phys. 122, 204102 (2005)]. This is due to the fact that the BBk functionals are not proper functionals of the density matrix.