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Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

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Handbook of Materials Modeling

Abstract

The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schrödinger equation in atoms, molecules, solids, and a variety of model systems by stochastic sampling. We introduce the theory and formalism behind this framework, briefly discuss the key technical steps that turn it into an effective and practical computational method, present several illustrative results, and conclude with comments on the prospects of ab initio computation by this framework.

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Acknowledgments

I thank the many colleagues and outstanding students and postdocs whose contributions to the work discussed here are invaluable, among whom I would especially like to mention W. Al-Saidi, H. Krakauer, F. Ma, M. Motta, W. Purwanto, and H. Shi. Support from the National Science Foundation (NSF), the Simons Foundation, and the Department of Energy (DOE) is gratefully acknowledged. Computing was done via XSEDE supported by NSF, on the Oak Ridge Leadership Computing Facilities, and on the HPC facilities at William & Mary.

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Authors and Affiliations

  1. Center for Computational Quantum Physics, Flatiron Institute, New York, NY, USA

    Shiwei Zhang

  2. Department of Physics, College of William and Mary, Williamsburg, VA, USA

    Shiwei Zhang

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  1. Shiwei Zhang
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Correspondence to Shiwei Zhang .

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Editors and Affiliations

  1. Institute of Physics, Swiss Federal Institute of Technology – Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science and Engineering, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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Zhang, S. (2020). Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_47

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