Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations.
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.
Cancès
Eric
E
CERMICS, Ecole des Ponts and INRIA, 6 & 8 Avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2, France. cances@cermics.enpc.fr
Pernal
Katarzyna
K