TY - JOUR
T1 - Classical-like trajectory simulations for accurate computation of quantum reactive scattering probabilities
AU - Parlant, Gérard
AU - Ou, Yong Cheng
AU - Park, Kisam
AU - Poirier, Bill
N1 - Funding Information:
This work was supported by a grant from The Welch Foundation ( D-1523 ), and by a Small Grant for Exploratory Research from the National Science Foundation ( CHE-0741321 ). The authors also express gratitude for a Texas Tech University Faculty Development Leave, hosted by the Institut Charles Gerhardt, Université Montpellier 2, CNRS, Equipe CTMM, which has greatly facilitated this project.
PY - 2012/6/15
Y1 - 2012/6/15
N2 - A trajectory ensemble method is introduced that enables accurate computation of microcanonical quantum reactive scattering quantities, using a classical-like simulation scheme. Individual quantum trajectories are propagated independently, using a Newton-like ODE which treats quantum dynamical effects along the reaction coordinate exactly, and preserves the phase space volume element. The sampling of initial conditions resembles a classical microcanonical simulation, but modified so as to incorporate quantization in the perpendicular mode coordinates. The method is exact for one-dimensional or separable systems, and achieves ∼1% accuracy for the coupled multidimensional benchmark applications considered here, even in the deep tunneling regime.
AB - A trajectory ensemble method is introduced that enables accurate computation of microcanonical quantum reactive scattering quantities, using a classical-like simulation scheme. Individual quantum trajectories are propagated independently, using a Newton-like ODE which treats quantum dynamical effects along the reaction coordinate exactly, and preserves the phase space volume element. The sampling of initial conditions resembles a classical microcanonical simulation, but modified so as to incorporate quantization in the perpendicular mode coordinates. The method is exact for one-dimensional or separable systems, and achieves ∼1% accuracy for the coupled multidimensional benchmark applications considered here, even in the deep tunneling regime.
KW - Mixed quantum-classical
KW - Phase space sampling
KW - Quantum trajectory
KW - Reactive scattering
KW - Trajectory simulation
UR - http://www.scopus.com/inward/record.url?scp=84861230492&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2012.01.034
DO - 10.1016/j.comptc.2012.01.034
M3 - Article
AN - SCOPUS:84861230492
SN - 2210-271X
VL - 990
SP - 3
EP - 17
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -