title: Communication: Generalized canonical purification for density matrix minimization.
abstract: A Lagrangian formulation for the constrained search for the N-representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which converges systematically to the ground state. A closed form of the canonical purification is derived for which no a posteriori adjustment on the trace of the density matrix is needed. The relationship with comparable methods is discussed, showing their possible generalization through the hole-particle duality. The appealing simplicity of this self-consistent recursion relation along with its low computational complexity could prove useful as an alternative to diagonalization in solving dense and sparse matrix eigenvalue problems.
authors.affiliation: Institut des Sciences Moléculaires, Université Bordeaux, CNRS UMR 5255, 351 cours de la Libération, 33405 Talence cedex, France.
authors.forename: Lionel A
authors.initials: LA
authors.lastname: Truflandier
authors.affiliation: Institut des Sciences Moléculaires, Université Bordeaux, CNRS UMR 5255, 351 cours de la Libération, 33405 Talence cedex, France.
authors.forename: Rivo M
authors.initials: RM
authors.lastname: Dianzinga
authors.affiliation: London Centre for Nanotechnology, UCL, 17-19 Gordon St., London WC1H 0AH, United Kingdom; Department of Physics and Astronomy, UCL, Gower St., London WC1E 6BT, United Kingdom; and International Centre for Materials Nanoarchitechtonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.
authors.forename: David R
authors.initials: DR
authors.lastname: Bowler