Physical Sciences and Mathematics Commons^™

How To Choose One-Dimensional Basis Functions So That A Very Efficient Multidimensional Basis May Be Extracted From A Direct Product Of The One-Dimensional Functions: Energy Levels Of Coupled Systems With As Many As 16 Coordinates, Richard Dawes, Tucker Carrington Jr.

Chemistry Faculty Research & Creative Works

In this paper we propose a scheme for choosing basis functions for quantum dynamics calculations. Direct product bases are frequently used. The number of direct product functions required to converge a spectrum, compute a rate constant, etc., is so large that direct product calculations are impossible for molecules or reacting systems with more than four atoms. It is common to extract a smaller working basis from a huge direct product basis by removing some of the product functions. We advocate a build and prune strategy of this type. the one-dimensional (1D) functions from which we build the direct product basis …