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.
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Authors
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Nikolai Zarkevich
University of California, Davis, CA 95616
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Zhaojun Bai
Computer Science Department, University of California, Davis, CA 95616
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Sergey Savrasov
Physics Department, University of California, Davis, CA 95616, Department of Physics, University of California, Davis, University of California Davis
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Richard Scalettar
Physics Department, University of California, Davis, CA 95616, UC-Davis, University of California, Davis, UC Davis
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M. Jarrell
Physics Department, University of Cincinnati, OH 45221, University of Cincinnati