TCB Publications - Abstract

M. K. Grossjean, Michael F. Grossjean, Klaus Schulten, and Paul Tavan. Semistochastic approach to many electron systems. Journal of Chemical Physics, 97:1865-1875, 1992.

GROS91 A Pariser-Parr-Pople (PPP) Hamiltonian of an 8(pi) electron system of the molecule octatetraene, represented in a configuration-interaction basis (CI basis), is analyzed with respect to the statistical properties of its matrix elements. Based on this analysis we develop an effective Hamiltonian, which represents virtual excitations by a Gaussian orthogonal ensemble (GOE). We also examine numerical approaches which replace the original Hamiltonian by a semistochastically generated CI matrix. In that CI matrix, the matrix elements of high energy excitations are chosen randomly according to distributions reflecting the statistics of the original CI matrix.

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