Dynamical mean-field theory for transition metal dioxide molecules

ORAL

Abstract

The utility of the dynamical mean-field approximation in quantum chemistry is investigated in the context of transition metal dioxide molecules including $TiO_2$ and $CrO_2$. The choice of correlated orbitals and correlations to treat dynamically is discussed. The dynamical mean field solutions are compared to state of the art quantum chemical calculations. The dynamical mean-field method is found to capture about 50\% of the total correlation energy, and to produce very good results for the d-level occupancies and magnetic moments. We also present the excitation spectrum in these molecules which is inaccessible in many wave-function based methods. Conceptual and technical difficulties will be outlined and discussed.

*This work was supported by the CMCSN program of the US Department of energy.

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Authors

  • Nan Lin

    • Columbia University, Department of Physics

  • Dominika Zgid

    • Columbia University, Department of Physics
    • Columbia University

  • Chris Marianetti

    • Columbia University, Department of Applied Physics
    • Department of Applied Physics, Columbia University
    • Columbia University

  • David Reichman

    • Columbia University, Department of Chemistry
    • Columbia University

  • Andrew J. Millis

    • Columbia University, Department of Physics
    • Department of Physics, Columbia University
    • Columbia University