title: Quantum Nonadiabatic Cloning of Entangled Coherent States.
abstract: We propose a systematic approach to the basis set extension for nonadiabatic dynamics of entangled combination of nuclear coherent states (CSs) evolving according to the time-dependent variational principle (TDVP). The TDVP provides a rigorous framework for fully quantum nonadiabatic dynamics of closed systems; however, the quality of results strongly depends on available basis functions. Starting with a single nuclear CS replicated vertically on all electronic states, our approach clones this function when replicas of the CS on different electronic states experience increasingly different forces. Created clones move away from each other (decohere), extending the basis set. To determine a moment for cloning, we introduce generalized forces based on derivatives that maximally contribute to a variation of the total quantum action and thus account for entanglement of all basis functions.
authors.affiliation: Department of Physical and Environmental Sciences, University of Toronto Scarborough , Toronto, Ontario M1C 1A4, Canada.|Chemical Physics Theory Group, Department of Chemistry, University of Toronto , Toronto, Ontario M5S 3H6, Canada.
authors.forename: Artur F
authors.identifier: http://orcid.org/0000-0001-8035-6020
authors.initials: AF
authors.lastname: Izmaylov
authors.affiliation: Department of Physical and Environmental Sciences, University of Toronto Scarborough , Toronto, Ontario M1C 1A4, Canada.|Chemical Physics Theory Group, Department of Chemistry, University of Toronto , Toronto, Ontario M5S 3H6, Canada.
authors.forename: Loïc
authors.initials: L
authors.lastname: Joubert-Doriol