期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4896736
关键词
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资金
- National Science Foundation [CHE 11-12422, CHE 13-62826]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1112422, 1362826] Funding Source: National Science Foundation
The real-time path integral representation of the reduced density matrix for a discrete system in contact with a dissipative medium is rewritten in terms of the number of blips, i.e., elementary time intervals over which the forward and backward paths are not identical. For a given set of blips, it is shown that the path sum with respect to the coordinates of all remaining time points is isomorphic to that for the wavefunction of a system subject to an external driving term and thus can be summed by an inexpensive iterative procedure. This exact decomposition reduces the number of terms by a factor that increases exponentially with propagation time. Further, under conditions (moderately high temperature and/or dissipation strength) that lead primarily to incoherent dynamics, the fully incoherent limit zero-blip term of the series provides a reasonable approximation to the dynamics, and the blip series converges rapidly to the exact result. Retention of only the blips required for satisfactory convergence leads to speedup of full-memory path integral calculations by many orders of magnitude. (C) 2014 AIP Publishing LLC.
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