Compression algorithm for multideterminant wave functions.

A compression algorithm is introduced for multideterminant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calculations. We have devised an algorithm with three levels of compression, the least costly of which yields excellent results in polynomial time. We demonstrate the usefulness of the compression algorithm for evaluating multideterminant wave functions in quantum Monte Carlo calculations, whose computational cost is reduced by factors of between about 2 and over 25 for the examples studied. We have found evidence of sublinear scaling of quantum Monte Carlo calculations with the number of determinants when the compression algorithm is used.