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

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          Abstract

          The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger 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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          Most cited references 48

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          Path integrals in the theory of condensed helium

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            Quantum Monte Carlo simulations of solids

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                Author and article information

                Journal
                17 July 2018
                1807.06688 10.1007/978-3-319-42913-7_47-1

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                Custom metadata
                Chapter in: W. Andreoni, S. Yip (eds.) Handbook of Materials Modeling. Springer, Cham
                cond-mat.str-el cond-mat.mtrl-sci

                Condensed matter

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