TY - JOUR

T1 - Complex time paths for semiclassical wave packet propagation with complex trajectories

AU - Petersen, Jakob

AU - Kay, Kenneth G.

PY - 2014/8/7

Y1 - 2014/8/7

N2 - The use of complex-valued trajectories in semiclassical wave packet methods can lead to problems that prevent calculation of the wave function in certain regions of the configuration space. We investigate this so-called bald spot problem in the context of generalized Gaussian wave packet dynamics. The analysis shows that the bald spot phenomenon is essentially due to the complex nature of the initial conditions for the trajectories. It is, therefore, expected to be a general feature of several semiclassical methods that rely on trajectories with such initial conditions. A bald region is created when a trajectory, needed to calculate the wave function at a given time, reaches a singularity of the potential energy function in the complex plane at an earlier, real time. This corresponds to passage of a branch point singularity across the real axis of the complex time plane. The missing portions of the wave function can be obtained by deforming the time path for the integration of the equations of motion into the complex plane so that the singularity is circumvented. We present examples of bald spots, singularity times, and suitable complex time paths for one-dimensional barrier transmission in the Eckart and Gaussian systems. Although the bald regions for the Eckart system are often localized, they are found to be semi-infinite for the Gaussian system. For the case of deep tunneling, the bald regions for both systems may encompass the entire portion of space occupied by the transmitted wave packet. Thus, the use of complex time paths becomes essential for a treatment of barrier tunneling.

AB - The use of complex-valued trajectories in semiclassical wave packet methods can lead to problems that prevent calculation of the wave function in certain regions of the configuration space. We investigate this so-called bald spot problem in the context of generalized Gaussian wave packet dynamics. The analysis shows that the bald spot phenomenon is essentially due to the complex nature of the initial conditions for the trajectories. It is, therefore, expected to be a general feature of several semiclassical methods that rely on trajectories with such initial conditions. A bald region is created when a trajectory, needed to calculate the wave function at a given time, reaches a singularity of the potential energy function in the complex plane at an earlier, real time. This corresponds to passage of a branch point singularity across the real axis of the complex time plane. The missing portions of the wave function can be obtained by deforming the time path for the integration of the equations of motion into the complex plane so that the singularity is circumvented. We present examples of bald spots, singularity times, and suitable complex time paths for one-dimensional barrier transmission in the Eckart and Gaussian systems. Although the bald regions for the Eckart system are often localized, they are found to be semi-infinite for the Gaussian system. For the case of deep tunneling, the bald regions for both systems may encompass the entire portion of space occupied by the transmitted wave packet. Thus, the use of complex time paths becomes essential for a treatment of barrier tunneling.

UR - http://www.scopus.com/inward/record.url?scp=84906057143&partnerID=8YFLogxK

U2 - 10.1063/1.4891918

DO - 10.1063/1.4891918

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AN - SCOPUS:84906057143

SN - 0021-9606

VL - 141

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 5

M1 - 054114

ER -