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Jacob Sanders edited Molecular Vibrations 2.tex
over 9 years ago
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For a quantum mechanical Hessian, our method for cheaply estimating the eigenvectors is simply to use a molecular mechanics computation, which is essentially instantaneous for moderately-sized organic molecules. Diagonalizing the molecular mechanics Hessian yields a cheap approximation to eigenvectors of the true quantum mechanical Hessian, and hence the quantum mechanical Hessian is expected to be sparse in the basis of molecular mechanics normal modes.
Fig.~\ref{fig:HessianScheme} illustrates the viability of this procedure for the simple case of benzene (\(\textrm{C}_{6}\textrm{H}_{6}\)). The left side depicts the quantum mechanical Hessian in the basis of atomic Cartesian coordinates, while the right side shows the same matrix in the approximate eigenbasis obtained via an auxiliary molecular mechanics computation. As the figure shows, the matrix on the right in the basis of molecular mechanics normal modes is much sparser than the matrix on the left, and is therefore well-suited to recovery via compressed sensing. In particular, we expect compressed sensing to
require less sampling to recover the matrix on the right
with far less sampling than would be required to recover the matrix on the left.