Eigenvalue analysis numerical calculation

We shall encounter numerous situations in which eigenvalue analysis provides insight into the behavior and performance of an algorithm, or is itself of direct use, as when estimating the vibrational frequencies of a structure or when calculating the states of a system in quantum mechanics. The related method of singular value decomposition (SVD), an extension of eigenvalue analysis to nonsquare matrices, is also discussed. 

Eigenvalue analysis lies at the heart of quantum mechanics. Here we consider only a simple example involving a single electron in one dimension, but the numerical approach is the same as that used in more reahstic 3-D calculations of atoms and molecules. We wish to... 

Molecules, in general, have some nontrivial symmetry which simplifies mathematical analysis of the vibrational spectrum. Even when this is not the case, the number of atoms is often sufficiently small that brute force numerical solution using a digital computer provides the information wanted. Of course, crystals have translational symmetry between unit cells, and other elements of symmetry within a unit cell. For such a periodic structure the Hamiltonian matrix has a recurrent pattern, so the problem of calculating its eigenvectors and eigenvalues can be reduced to one associated with a much smaller matrix (i.e. much smaller than 3N X 3N where N is the number of atoms in the crystal). 

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