Effect of nodal surface on the geometry of antiferromagnetic iron oxide

ORAL

Abstract

We report quantum variational and diffusion Monte Carlo calculations of antiferromagnetic iron oxide (FeO) which offer a test of the accuracy and predictive power of a single slater-jastrow determinant representation of a highly correlated many-body wave function.
We find that QMC predictions of the equilibrium rhombohedral distortion of the AFM B1 lattice at ambient density are highly sensitive to the construction of the QMC trial wave function and its nodal surface.
The results highlight the need for more advanced descriptions of the many-body wave function required to obtain highly accurate properties strongly correlated systems within QMC.

*Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA000

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Presenters

  • Joshua Townsend

    • Sandia Natl Labs

Authors

  • Joshua Townsend

    • Sandia Natl Labs

  • Luke Shulenburger

    • Sandia Natl Labs
    • Sandia National Laboratories
    • Sandia National Labs

  • Thomas Mattsson

    • Sandia Natl Labs

  • Ken Esler

    • Stone Ridge Technology

  • Ronald Cohen

    • Carnegie Institution of Washington
    • Extreme Materials Initiative, Geophysical Lab, Carnegie Institution for Science; LMU Munich
    • Geophysical Laboratory, Carnegie Inst of Washington
    • Carnegie Institution for Science; LMU Munich