Electron correlation models using morph operators and hybrid intracules

  • Gill, Peter (PI)

    Project: Research

    Project Details

    Description

    We will develop a second-generation method to address the single most important issue confronting quantum chemistry - the electron correlation problem. It hinges on a family of functions, the intracules, which provide a wealth of information about the relative positions and momenta of the electrons in a system. We will study the effect of correlation on intracules and introduce a novel operator to describe this. We will also develop a rigorous theory of phase-space variables that does not violate the Heisenberg Uncertainty Principle. For large systems, the new method will yield accurate correlation energies much more quickly than conventional approaches.
    StatusFinished
    Effective start/end date1/01/0931/12/12

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