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Apr
COLSCAT2D is a suite of MATLAB files to approximate the quantum state-to-state scattering dynamics for collinear atom-diatom reactions. It was developed by Mick Warehime and Millard Alexander at the University of Maryland. A detailed description of the software is available in our J. Chem. Phys. paper listed below.
"MATLAB is Slow? Only If You Use It Incorrectly." - Loren Shure, Mathworks
This suite of MATLAB code is "fast" as it takes advantage of the vectorization capabilities in MATLAB. This allows for fast construction of the FEM matrices. Vectorization and sparse matrix handling in MATLAB also make it very easy to construct the linear system which simultaneously approximates the entire state-to-state scattering dynamics for all open states for a given collision energy, i.e. it is easy to determine the scattering wave function and the entire S-matrix in one linear matrix problem. This is made possible by the novel treatment of boundary conditions in this work. The code allows the user to specify the polynomial order of the FEM calculation. The accuracy of the calculation can be efficiently tuned and minimized.We hope that our code is simple enough as to be understood by a wide audience in the hope that it can be readily modified, sped up and extended to new systems and higher dimensionality.
To use the code, simply download it from below and run it from MATLAB. Once the code has been downloaded and "installed" you can test the code by typing "hh2.m", "fh2.m" or "fhcl.m".
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Apr
Warehime, Mick and Alexander, Millard H., J. Chem. Phys., Volume 141 pp. 024118, (2014) Warehime, Mick and Alexander, Millard H., J. Chem. Phys., Volume 142 pp. 034108, (2015) Software Reference Manual