title: Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation.
abstract: Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping basis [C.-Y. Hsieh and R. Kapral, J. Chem. Phys. 137, 22A507 (2012)] is one such scheme. It simulates the dynamics via the propagation of forward and backward trajectories of quantum coherent state variables, and the propagation of bath trajectories on a mean-field potential determined jointly by the forward and backward trajectories. An analysis of the properties of this solution, numerical tests of its validity and an investigation of its utility for the study of nonadiabtic quantum processes are given. In addition, we present an extension of this approximate solution that allows one to systematically improve the results. This extension, termed the jump forward-backward trajectory solution, is analyzed and tested in detail and its various implementations are discussed.
authors.affiliation: Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada.
authors.forename: Chang-Yu
authors.initials: CY
authors.lastname: Hsieh
authors.forename: Raymond
authors.initials: R
authors.lastname: Kapral
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical; D011789:Quantum Theory