Auxiliary-Field Quantum Monte Carlo Applied to Correlated Materials

ORAL

Abstract

In this talk we investigate the application of auxiliary-field quantum Monte Carlo (AFQMC) to correlated materials. Focusing on elemental transition metals and their oxides we systematically investigate the effect of trial wavefunction and basis set quality on the energetics and static properties computed from AFQMC. We show how recent algorithmic developments allow us to reliably reach the thermodynamic limit and compare directly to experiment.

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The work of FDM, SZ and MAM was performed under the auspices of the U.S. Department of Energy (DOE) by LLNL under Contract No. DE-AC52-07NA27344. FDM, SZ and MAM acknowledge funding support from the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials (CPSFM).

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Presenters

  • Fionn Malone

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore Natl Lab

Authors

  • Fionn Malone

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore Natl Lab

  • Joonho Lee

    • University of California, Berkeley
    • Department of Chemistry, Columbia University
    • Chemistry, Columbia University

  • Shuai Zhang

    • Laboratory for Laser Energetics, University of Rochester
    • University of Rochester
    • Lawrence Livermore Natl Lab

  • Miguel A Morales

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore Natl Lab