In a series of papers published over the last decade, the authors have developed the first exact quantum dynamics method that defeats the exponential scaling of CPU effort with system dimensionality. The method uses a 'weylet' basis set (orthogonalized Weyl-Heisenberg wavelets), combined with a phase space truncation scheme first proposed by M. Davis and E. Heller. Here, we use a related, but much simpler, wavelet basis consisting of momentum-symmetrized phase space Gaussians. Despite being non-orthogonal, symmetrized Gaussians exhibit collective locality, allowing for effective phase space truncation and the defeat of exponential scaling. A universal and remarkably simple code has been written, which is dimensionally independent, and which also exploits massively parallel algorithms. The codes have been used to calculate the vibrational spectra of several real molecules including formaldehyde and acetonitrile.

Large scale quantum dynamics calculations using phase space wavelets

246th National Meeting (2013)

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