title: Fragment-based time-dependent density functional theory.
abstract: Using the Runge-Gross theorem that establishes the foundation of time-dependent density functional theory, we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the preselected fragment potentials, forces the fragment densities to evolve in such a way that their sum equals the exact molecular density at all times. This uniqueness theorem suggests new ways of computing the time-dependent properties of electronic systems via fragment-time-dependent density functional theory calculations. We derive a formally exact relationship between the partition potential and the total density, and illustrate our approach on a simple model system for binary fragmentation in a laser field.
authors.affiliation: Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.
authors.forename: Martín A
authors.initials: MA
authors.lastname: Mosquera
authors.forename: Daniel
authors.initials: D
authors.lastname: Jensen
authors.forename: Adam
authors.initials: A
authors.lastname: Wasserman