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.

*Work supported in part by DOE Grant No. DOE-DE-FG02-07ER15842 and NSF Grants No. ECCS 0725514 and No. ECCS-0901784.

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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