期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3610165
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资金
- South Carolina Research foundation
- National Science Foundation [CHE-1056188]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1056188] Funding Source: National Science Foundation
The Boltzmann evolution of a wavefunction can be recast as imaginary-time dynamics of the quantum trajectory ensemble. The quantum effects arise from the momentum-dependent quantum potential - computed approximately to be practical in high-dimensional systems - influencing the trajectories in addition to the external classical potential [S. Garashchuk, J. Chem. Phys. 132, 014112 (2010)]. For a nodeless wavefunction represented as psi(x, t) = exp(-S(x, t)/(h) over bar) with the trajectory momenta defined by del S(x, t), analysis of the Lagrangian and Eulerian evolution shows that for bound potentials the former is more accurate while the latter is more practical because the Lagrangian quantum trajectories diverge with time. Introduction of stationary and time-dependent components into the wavefunction representation generates new Lagrangian-type dynamics where the trajectory spreading is controlled improving efficiency of the trajectory description. As an illustration, different types of dynamics are used to compute zero-point energy of a strongly anharmonic well and low-lying eigenstates of a high-dimensional coupled harmonic system. (C) 2011 American Institute of Physics. [doi:10.1063/1.3610165]
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