| Autor: |
Senese, Frederick A., Beattie, Christopher A., Schug, John C., Viers, Jimmy W., Watson, Layne T. |
| Přispěvatelé: |
Computer Science |
| Jazyk: |
angličtina |
| Rok vydání: |
1989 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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