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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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          Coupled-cluster theory in quantum chemistry

          Rodney Bartlett, Monika Musiał (2007)
          Article 0 comments Cited 743 times – based on 0 reviews     Review now
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            Numerical study of the two-dimensional Hubbard model

            S R White, D. Scalapino, R. Sugar … (1989)
            Article 0 comments Cited 351 times – based on 0 reviews     Review now
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              MOLCAS 7: the next generation.

              Francesco Aquilante, Luca De Vico, Nicolas Ferré … (2010)
              Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas-Kroll-Hess transformation for one-component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so-called picture-change-free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. Copyright 2009 Wiley Periodicals, Inc.
              Article 0 comments Cited 323 times – based on 0 reviews     Review now
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                Author and article information

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                Publication date Created: 17 July 2018
                Article
                DOI: 10.1007/978-3-319-42913-7_47-1
                ArXiV ID: 1807.06688
                SO-VID: dedd8ed5-0437-4b86-be23-a801eb7c4c51
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                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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

                ScienceOpen disciplines: Condensed matter
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                ScienceOpen disciplines: Condensed matter

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