title: Correlated electron-nuclear dynamics with conditional wave functions.
abstract: The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and nonadiabatic coupling elements. The concept of the potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Guillermo
authors.initials: G
authors.lastname: Albareda
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Heiko
authors.initials: H
authors.lastname: Appel
authors.affiliation: Department of Chemistry, University of Rochester, Rochester, New York 14627, USA.
authors.forename: Ignacio
authors.initials: I
authors.lastname: Franco
authors.affiliation: Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
authors.forename: Ali
authors.initials: A
authors.lastname: Abedi
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany and Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 Donostia, Spain.
authors.forename: Angel
authors.initials: A
authors.lastname: Rubio
mesh_terms: D060733:Electromagnetic Radiation; D004583:Electrons; D008962:Models, Theoretical; D009686:Nuclear Physics