Auxiliary-Field Quantum Monte Carlo Applied to Correlated Materials

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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Bulletin of the American Physical Society

APS March Meeting 2020

Volume 65, Number 1

Monday–Friday, March 2–6, 2020; Denver, Colorado

Session F40: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology IV

Abstract: F40.00012 : Auxiliary-Field Quantum Monte Carlo Applied to Correlated Materials*

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