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A perfectly matched layer applied to a reactive scattering problem
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10.1063/1.3458888
/content/aip/journal/jcp/133/5/10.1063/1.3458888
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/5/10.1063/1.3458888

Figures

Image of FIG. 1.
FIG. 1.

Potential energy surface corresponding to a molecule on a solid surface. The coordinates and represent internuclear distance and the distance between the molecule and the surface, and the channels are dissociation and desorption pathways in and , respectively. An analytic expression for the potential energy surface is found in Ref. 14.

Image of FIG. 2.
FIG. 2.

Numerical reflections for different absorbing layers (PML, CAP, TCAP, and ECS). Experiment conducted in the -direction, with the layer starting at .

Image of FIG. 3.
FIG. 3.

Numerical reflections for different absorbing layers (PML, CAP, TCAP, and ECS). Experiment conducted in the -direction, with the layer starting at .

Image of FIG. 4.
FIG. 4.

Numerical reflections for different absorbing layers (PML, CAP, TCAP, and ECS). Experiment conducted in the -direction, with the layer starting at .

Image of FIG. 5.
FIG. 5.

errors from simulations in the -direction with absorbing layers (PML, CAP, and TCAP) of the same width. The parameters are optimized with respect to the PML.

Image of FIG. 6.
FIG. 6.

errors from simulations in the -direction with absorbing layers (PML, CAP, and TCAP) of the same width. The parameters are optimized with respect to the PML.

Image of FIG. 7.
FIG. 7.

errors from simulations in the -direction with absorbing layers (PML, CAP, and TCAP) of the same width. The parameters are optimized with respect to the TCAP.

Image of FIG. 8.
FIG. 8.

errors from simulations in the -direction with absorbing layers (PML, CAP, and TCAP) of the same width. The parameters are optimized with respect to the TCAP.

Image of FIG. 9.
FIG. 9.

Integrated outgoing flux in the -direction. The flux for the PML and the TCAP converge to one, while numerical reflections cause an unphysical decrease for the CAP flux. The PML and TCAP results are indistinguishable.

Image of FIG. 10.
FIG. 10.

Integrated outgoing flux in the -direction. Closer view of Fig. 9. Here it is visible that the integrated flux decreases also for the TCAP.

Tables

Generic image for table
Table I.

Optimized PML parameters and results, -direction.

Generic image for table
Table II.

Optimized PML parameters and results, -direction.

Generic image for table
Table III.

Parameters optimized for TCAP, -direction.

Generic image for table
Table IV.

Parameters optimized for TCAP, -direction.

Generic image for table
Table V.

Integrated flux using PML, CAP, and TCAP, -direction.

Generic image for table
Table VI.

Integrated flux in - and -directions, corresponding to fractions of transmitted and reflected parts of the wave packet, respectively. PML, CAP, and TCAP boundary conditions with the same number of points are used.

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/content/aip/journal/jcp/133/5/10.1063/1.3458888
2010-08-04
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A perfectly matched layer applied to a reactive scattering problem
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/5/10.1063/1.3458888
10.1063/1.3458888
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