Propagation with distributed Gaussians as a sparse, adaptive basis for higher-dimensional quantum dynamics

Abstract

A simple quantum wavepacket propagation algorithm is presented, designed to produce a very compact, non-direct product representation in higher-dimensional cases. Instead of moving basis functions around, localized basis functions at pre-defined centers are added to and deleted from the representation, generating an active basis function set strictly localized to the region where the moving wavepacket has significantly non-zero values. Simple one-dimensional examples prove this property, as well as the ability of the algorithm to accommodate splitting and rejoining of an arbitrary number of wavefunction pieces, and tunnelling through potential energy barriers. It is argued that future applications to higher-dimensional examples will be less expensive than with traditional direct-product bases, since making the basis adaptive has a lower scaling than the elementary steps necessary for any propagation algorithm itself.