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      Machine learning quantum phases of matter beyond the fermion sign problem

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          Abstract

          State-of-the-art machine learning techniques promise to become a powerful tool in statistical mechanics via their capacity to distinguish different phases of matter in an automated way. Here we demonstrate that convolutional neural networks (CNN) can be optimized for quantum many-fermion systems such that they correctly identify and locate quantum phase transitions in such systems. Using auxiliary-field quantum Monte Carlo (QMC) simulations to sample the many-fermion system, we show that the Green’s function holds sufficient information to allow for the distinction of different fermionic phases via a CNN. We demonstrate that this QMC + machine learning approach works even for systems exhibiting a severe fermion sign problem where conventional approaches to extract information from the Green’s function, e.g. in the form of equal-time correlation functions, fail.

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          Generalized neural-network representation of high-dimensional potential-energy surfaces.

          The accurate description of chemical processes often requires the use of computationally demanding methods like density-functional theory (DFT), making long simulations of large systems unfeasible. In this Letter we introduce a new kind of neural-network representation of DFT potential-energy surfaces, which provides the energy and forces as a function of all atomic positions in systems of arbitrary size and is several orders of magnitude faster than DFT. The high accuracy of the method is demonstrated for bulk silicon and compared with empirical potentials and DFT. The method is general and can be applied to all types of periodic and nonperiodic systems.
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            Dynamical symmetry breaking in asymptotically free field theories

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              Solving the quantum many-body problem with artificial neural networks.

              The challenge posed by the many-body problem in quantum physics originates from the difficulty of describing the nontrivial correlations encoded in the exponential complexity of the many-body wave function. Here we demonstrate that systematic machine learning of the wave function can reduce this complexity to a tractable computational form for some notable cases of physical interest. We introduce a variational representation of quantum states based on artificial neural networks with a variable number of hidden neurons. A reinforcement-learning scheme we demonstrate is capable of both finding the ground state and describing the unitary time evolution of complex interacting quantum systems. Our approach achieves high accuracy in describing prototypical interacting spins models in one and two dimensions.
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                Author and article information

                Contributors
                trebst@thp.uni-koeln.de
                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group UK (London )
                2045-2322
                18 August 2017
                18 August 2017
                2017
                : 7
                : 8823
                Affiliations
                [1 ]ISNI 0000 0000 8580 3777, GRID grid.6190.e, , Institute for Theoretical Physics, University of Cologne, ; 50937 Cologne, Germany
                [2 ]ISNI 0000 0000 8658 0851, GRID grid.420198.6, , Perimeter Institute for Theoretical Physics, Waterloo, ; Ontario, N2L 2Y5 Canada
                [3 ]ISNI 0000 0000 8644 1405, GRID grid.46078.3d, , Department of Physics and Astronomy, University of Waterloo, ; Ontario, N2L 3G1 Canada
                Author information
                http://orcid.org/0000-0002-1479-9736
                Article
                9098
                10.1038/s41598-017-09098-0
                5562897
                28821785
                62284f3c-e0ab-41a3-98ce-1a62eff97e99
                © The Author(s) 2017

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 15 May 2017
                : 21 July 2017
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