TY - JOUR
T1 - Reconciling semiclassical and Bohmian mechanics. V. Wavepacket dynamics
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 author wishes to express gratitude to Yair Goldfarb, Salvador Miret-Artés, Lucas Pettey, Angel Sanz, David Tannor, and Robert Wyatt, for many interesting discussions. The author is particularly indebted to George Hinds and Jeremy Schiff for discussions pertaining to the possible relationship between quantum dynamics and solitons. Lucas Pettey and especially Corey Trahan are also acknowledged for Herculean efforts to implement a great many of the earlier, unsuccessful ideas.
PY - 2008
Y1 - 2008
N2 - In previous articles [B. Poirier J. Chem. Phys. 121, 4501 (2004); C. Trahan and B. Poirier, ibid. 124, 034115 (2006); 124, 034116 (2006); B. Poirier and G. Parlant, J. Phys. Chem. A 111, 10400 (2007)] a bipolar counterpropagating wave decomposition, ψ= ψ+ + ψ-, was presented for stationary states ψ of the one-dimensional Schrödinger equation, such that the components ψ± approach their semiclassical Wentzel-Kramers-Brillouin analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when ψ has many nodes, or is wildly oscillatory. In this paper, the method is generalized for time-dependent wavepacket dynamics applications and applied to several benchmark problems, including multisurface systems with nonadiabatic coupling.
AB - In previous articles [B. Poirier J. Chem. Phys. 121, 4501 (2004); C. Trahan and B. Poirier, ibid. 124, 034115 (2006); 124, 034116 (2006); B. Poirier and G. Parlant, J. Phys. Chem. A 111, 10400 (2007)] a bipolar counterpropagating wave decomposition, ψ= ψ+ + ψ-, was presented for stationary states ψ of the one-dimensional Schrödinger equation, such that the components ψ± approach their semiclassical Wentzel-Kramers-Brillouin analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when ψ has many nodes, or is wildly oscillatory. In this paper, the method is generalized for time-dependent wavepacket dynamics applications and applied to several benchmark problems, including multisurface systems with nonadiabatic coupling.
UR - http://www.scopus.com/inward/record.url?scp=42949146462&partnerID=8YFLogxK
U2 - 10.1063/1.2850207
DO - 10.1063/1.2850207
M3 - Article
C2 - 18447429
AN - SCOPUS:42949146462
SN - 0021-9606
VL - 128
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
M1 - 164115
ER -