Time-dependent density-matrix functional theory formalism to study biexcitonic phenomena in bulk systems and nanostructures

ORAL

Abstract

We formulate a time-dependent density-matrix functional theory (TDDMFT) approach to study higher-order correlation effects like biexcitons in different bulk systems and nanostructures. In particular, we derive the TDDMFT version of the Schroedinger equation for biexcitons in terms of the one-body and two-body reduced density matrices. To test the approach, we calculate the biexcitonic binding energies in the case of different exchange- correlation (XC) potentials for bulk CuCl, CuBr, CdS and ZnO materials with rather large biexcitonic binding energies. We show that the excitonic, biexcitonic and other higher-order correlation effects are more pronounced in the case when the XC kernel contains a $1/q^{2}$ Coulomb singularity. Also, we analyze the role of non-adiabaticity of the XC potential in description of the higher-order correlation effects within the TDDMFT.

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Authors

  • Volodymyr Turkowski

    Department of Physics and NSTC, University of Central Florida, Department of Physics and NSTC, University of Central Florida, Orlando, FL 32816, Department of Physics and NanoScience Technology Center, University of Central Florida, Orlando, Florida 32816, USA, Dept. of Physics and NSTC, University of Central Florida, Orlando FL 32816

  • Talat S. Rahman

    Department of Physics and NSTC, University of Central Florida, Department of Physics and NSTC, University of Central Florida, Orlando, FL 32816, University of Central Florida, Dept. of Physics and NSTC, University of Central Florida, Orlando, FL 32816

  • Carsten A. Ullrich

    University of Missouri - Columbia, Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA, Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, Dept. of Physics and Astronomy, University of Missouri, Columbia, MO 65211

  • Michael N. Leuenberger

    University of Central Florida, NanoScience Technology Center and Department of Physics, University of Central Florida, Dept. of Physics and NSTC, University of Central Florida, Orlando, FL 32816