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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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            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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