Interfacing Determinant Quantum Monte Carlo and Density Functional Theory

ORAL

Abstract

Over the last decade many body theory and electronic structure calculations have come together within the ``LDA+DMFT" approach in which dynamical mean field theory (DMFT) provides a frequency dependent self-energy $\Sigma(\omega)$ for electronic structure calculation within the local density approximation (LDA). Here we describe initial results with a new approach which uses the determinant Quantum Monte Carlo method to supply the self energy. This technique has the advantage of providing a momentum dependent $\Sigma({\bf k},\omega)$. However, the fermion sign problem can limit the ability to access the ground state value of the self energy. We present tests of the approach on a model of cuprate superconductors.

*Research supported by the Department of Energy, Office of Science SCIDAC program.

Authors

  • Nikolai Zarkevich

    • University of California, Davis, CA 95616
  • Zhaojun Bai

    • Computer Science Department, University of California, Davis, CA 95616
  • Sergey Savrasov

    • Physics Department, University of California, Davis, CA 95616
    • Department of Physics, University of California, Davis
    • University of California Davis
  • Richard Scalettar

    • Physics Department, University of California, Davis, CA 95616
    • UC-Davis
    • University of California, Davis
    • UC Davis
  • M. Jarrell

    • Physics Department, University of Cincinnati, OH 45221
    • University of Cincinnati