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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Presenters
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Fionn Malone
Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab
Authors
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Fionn Malone
Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab
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Joonho Lee
University of California, Berkeley, Department of Chemistry, Columbia University, Chemistry, Columbia University
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Shuai Zhang
Laboratory for Laser Energetics, University of Rochester, University of Rochester, Lawrence Livermore Natl Lab
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Miguel A Morales
Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab