Semistochastic approach to many electron systems

M. K. Grossjean, M. F. Grossjean, K. Schulten, P. Tavan

Research output: Contribution to journalArticle

Abstract

A Pariser-Parr-Pople (PPP) Hamiltonian of an 8pi; 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 choosen randomly according to distributions reflecting the statistics of the original CI matrix.

Original languageEnglish (US)
Pages (from-to)1865-1875
Number of pages11
JournalThe Journal of Chemical Physics
Volume97
Issue number3
DOIs
StatePublished - Jan 1 1992

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Grossjean, M. K., Grossjean, M. F., Schulten, K., & Tavan, P. (1992). Semistochastic approach to many electron systems. The Journal of Chemical Physics, 97(3), 1865-1875. https://doi.org/10.1063/1.463175