A Full Variational Calculation Based on a Tensor ProductDecomposition
1989) A Full Variational Calculation Based on a Tensor ProductDecomposition. Technical Report TR-89-36, Computer Science, Virginia Polytechnic Institute and State University. (
A new direct full variational approach exploits a tensor (Kronecker) product decomposition 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 wavefunction is expanded in terms of spin-free primitive kets rather than Staler determinants of configuration state functions, and the expansion 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.
|Item Type:||Departmental Technical Report|
|Subjects:||Computer Science > Historical Collection(Till Dec 2001)|
|Deposited By:||User autouser|
|Deposited On:||05 December 2001|