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Chemical Physics Letters

Multidimensional quantum dynamics with trajectories: a novel numerical implementation of Bohmian mechanics

Dmitry Nerukh, John H. Frederick

Published Dec 1, 2000• 52 citations
Publisher
DOI
10.1016/s0009-2614(00)01241-0

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In a recent paper [B. Poirier, Chem. Phys. 370, 4 (2010)], a formulation of quantum mechanics was presented for which the usual wavefunction and Schrödinger equation are replaced with an ensemble of real-valued trajectories satisfying a principle of least action. It was found that the resultant quantum trajectories are those of Bohmian mechanics. In this paper, analogous ideas are applied to Bohmian Mechanics with Complex Action (BOMCA). The standard BOMCA trajectories as previously defined are found not to satisfy an action principle. However, an alternate set of complex equations of motion is derived that does exhibit this desirable property, and an approximate numerical implementation is presented. Exact analytical results are also presented, for Gaussian wavepacket propagation under quadratic potentials.
In previous articles [J. Chem. Phys. 121, 4501 (2004); J. Chem. Phys. 124, 034115 (2006); J. Chem. Phys. 124, 034116 (2006); J. Phys. Chem. A 111, 10400 (2007); J. Chem. Phys. 128, 164115 (2008)] an exact quantum, bipolar wave decomposition, psi=psi(+)+psi(-), was presented for one-dimensional stationary state and time-dependent wavepacket dynamics calculations, such that the components psi(+/-) approach their semiclassical WKB analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when psi has many nodes or is wildly oscillatory. In this paper, both the stationary state and wavepacket dynamics theories are generalized for multidimensional systems and applied to several benchmark problems, including collinear H+H(2).
Bohmian mechanics as formulated originally in 1952, has been useful in the implementation of numerical methods applied to quantum mechanics. The scientific community though has had ever since a critical thought about it. Therefore, there are still points to be clarified and rectified. The two main problems are basically: Bohmian mechanics gives a privilege role to the position representation. Secondly, the current interpretation of Bohmian trajectories has been recently proven wrong. In this context, in Chapter 2, new complex Bohmian quantities are defined; so that they allow the capacity to formulate Bohmian mechanics in any arbitrary continuous representation, for instance, the momentum representation. This Chapter is fully based on two articles, regarding the proposed complex Bohmian formulation and its extension into momentum space. Chapter 3 deals with a redefinition and reinterpretation of the Bohmian trajectories from the handling of the continuity equation, this is done without any need of additional postulates or interpretations. Also, it is proved that Bohmian mechanics is actually more than a projective aspect of the Wigner function. As a third point, Chapter 4 presents a sytematic treatment of the hydrodynamic scheme of Bohmian mechanics. Then, a brief summary of the transport equations in Bohmian mechanics is done. Next, a unified hydrodynamic treatment is found for the Bohmian mechanics. This treatment is useful to sketch, a Bohmian treatment to efficiently find the steady value of the transmission integral. In Chapter 5 conclusions of this thesis are drawn.