An Alternative to Full Configuration Interaction Based on a Tensor Product Decomposition

Senese, Frederick A. and Beattie, Christopher A. and Schug, John C. and Viers, Jimmy W. and Watson, Layne T. (1989) An Alternative to Full Configuration Interaction Based on a Tensor Product Decomposition. Technical Report TR-89-14, Computer Science, Virginia Polytechnic Institute and State University.

Abstract

A new direct full variational approach exploits a tensor (Kronecker) product decompositions of the Hamiltonian. Explicit assembly and storage of the Hamiltonian matrix is avoided by using the Kronecker product structure to form matrix-vector products directly from the molecular integrals. Computation-intensive integral transformations and formula tapes are unnecessary. The wave function is expanded in terms of spin-free primitive sets rather than Slater determinants or configuration state functions and is equivalent to a full configuration interaction expansion. The approach suggests compact storage schemes and algorithms which are naturally suited to parallel and pipelined machines.