Trotter-based simulation of quantum-classical dynamics (Articolo in rivista)

Type
Label
  • Trotter-based simulation of quantum-classical dynamics (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Mac Kernan, D; Ciccotti, G; Kapral, R (2008)
    Trotter-based simulation of quantum-classical dynamics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Mac Kernan, D; Ciccotti, G; Kapral, R (literal)
Pagina inizio
  • 424 (literal)
Pagina fine
  • 432 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 112 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Mac Kernan, Donal; Ciccotti, Giovanni; Kapral, Raymond] Univ Dublin Trinity Coll, Sch Phys, Dublin 2, Ireland; [Mac Kernan, Donal; Ciccotti, Giovanni; Kapral, Raymond] Univ Coll Dublin, Sch Phys, Dublin 4, Ireland; [Mac Kernan, Donal; Ciccotti, Giovanni; Kapral, Raymond] Univ Rome, Dipartimento Fis, I-00185 Rome, Italy; [Mac Kernan, Donal; Ciccotti, Giovanni; Kapral, Raymond] Univ Rome, INFM, I-00185 Rome, Italy; [Mac Kernan, Donal; Ciccotti, Giovanni; Kapral, Raymond] Univ Toronto, Dept Chem, Chem Phys Theory Grp, Toronto, ON M5S 3H6, Canada (literal)
Titolo
  • Trotter-based simulation of quantum-classical dynamics (literal)
Abstract
  • Quantum rate processes in condensed phase systems are often computed by combining quantum and classical descriptions of the dynamics. An algorithm for simulating the quantum-classical Liouville equation, which describes the dynamics of a quantum subsystem coupled to a classical bath, is presented in this paper. The algorithm is based on a Trotter decomposition of the quantum-classical propagator, in conjunction with Monte Carlo sampling of quantum transitions, to yield a surface-hopping representation of the dynamics. An expression for the nonadiabatic propagator that is responsible for quantum transitions and associated bath momentum changes is derived in a form that is convenient for Monte Carlo sampling and exactly conserves the total energy of the system in individual trajectories. The expectation values of operators or quantum correlation functions can be evaluated by initial sampling of quantum states and use of quantum-classical Liouville dynamics for the time evolution. The algorithm is tested by calculations on the spin-boson model, for which exact quantum results are available, and is shown to reproduce the exact results for stronger nonadiabatic coupling and much longer times using fewer trajectories than other schemes for simulating quantum-classical Liouville dynamics. (literal)
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