title: Frozen density embedding with non-integer subsystems' particle numbers.
abstract: We extend the frozen density embedding theory to non-integer subsystems' particles numbers. Different features of this formulation are discussed, with special concern for approximate embedding calculations. In particular, we highlight the relation between the non-integer particle-number partition scheme and the resulting embedding errors. Finally, we provide a discussion of the implications of the present theory for the derivative discontinuity issue and the calculation of chemical reactivity descriptors.
authors.affiliation: National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Fabiano
authors.affiliation: National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy.
authors.forename: Savio
authors.initials: S
authors.lastname: Laricchia
authors.affiliation: National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy.
authors.forename: Fabio
authors.initials: F
authors.lastname: Della Sala
mesh_terms: D011789:Quantum Theory