title: Time-Dependent Electronic Populations in Fragment-Based Time-Dependent Density Functional Theory.
abstract: Conceiving a molecule as being composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient algorithms can be proposed to address problems in the description of chemical bond formation and breaking. We present a formally exact time-dependent density functional theory for the electronic dynamics of molecular fragments with a variable number of electrons. This new formalism is an extension of previous work [Phys. Rev. Lett. 111, 023001 (2013)]. We also introduce a stable density-inversion method that is applicable to time-dependent and ground-state density functional theories and their extensions, including those discussed in this work.
authors.affiliation: Department of Chemistry, Purdue University , 560 Oval Drive, West Lafayette, Indiana 47907, United States.
authors.forename: Martín A
authors.initials: MA
authors.lastname: Mosquera
authors.affiliation: Department of Chemistry, Purdue University , 560 Oval Drive, West Lafayette, Indiana 47907, United States.|Department of Physics and Astronomy, Purdue University , 525 Northwestern Avenue, West Lafayette, Indiana 47907, United States.
authors.forename: Adam
authors.initials: A
authors.lastname: Wasserman