A Tensor Product Decomposition of the Many-Electron Hamiltonian

Frederick A. Senese
Dissertation presented to the College of Science,
Virginia Polytechnic Institute and State University
May, 1989

A new direct, fully variational method for electronic structure calculations is described. The approach exploits a tensor (Kronecker) product construction of the many-electron Hamiltonian to form matrix-vector products directly from the molecular integrals, making integral transformations unnecessary. The wavefunction is expanded in terms of spin-free primitive kets rather than Slater determinants or configuration state functions and is equivalent to a full configuration interaction expansion. The approach suggest compact storage schemes and algorithms that are naturally suited to parallel and pipelined machine architectures.

Sample calculations for small two- and four-electron systems are presented. The ground state potential energy surface of the hydrogen molecule dimer is computed using the new method.

For an overview of the method, see F. A. Senese, C. A. Beattie, J. C. Schug, J. W. Viers and L. T. Watson, "A Full Variational Calculation Based on a Tensor Product Decomposition," Chem. Phys. Lett. 160, 423 (1989).

Virginia Tech's Dissertation Abstract Archive
Fred Senese's Resume