title: Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.
abstract: Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature that they have a simplified constraint compared with the full orthonormality requirement of the earlier ADMM1 method. All ADMM variants are tested for accuracy and performance in all-electron B3LYP calculations with several commonly used basis sets. The effect of the choice of the exchange functional for the ADMM exchange-correction term is also investigated.
authors.affiliation: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: Patrick
authors.initials: P
authors.lastname: Merlot
authors.affiliation: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: Róbert
authors.initials: R
authors.lastname: Izsák
authors.affiliation: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: Alex
authors.initials: A
authors.lastname: Borgoo
authors.affiliation: The qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark.
authors.forename: Thomas
authors.initials: T
authors.lastname: Kjærgaard
authors.affiliation: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: Trygve
authors.initials: T
authors.lastname: Helgaker
authors.affiliation: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: Simen
authors.initials: S
authors.lastname: Reine