A general framework for discrete variable representation basis sets

Abstract

A framework for discrete variable representation (DVR) basis sets is developed that is suitable for multidimensional generalizations. Those generalizations will be presented in future publications. The new axiomatization of the DVR construction places projection operators in a central role and integrates semiclassical and phase space concepts into the basic framework. Rates of convergence of basis set expansions are emphasized, and it is shown that the DVR method gives exponential convergence, assuming conditions of analyticity and boundary conditions are met. A discussion of nonorthogonal generalizations of DVR functions is presented, in which it is shown that projected δ-functions and interpolating functions form a biorthogonal basis. It is also shown that one of the generalized DVR proposals due to Szalay [J. Chem. Phys. 105, 6940 (1996)] gives exponential convergence.