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      Calculating energy derivatives for quantum chemistry on a quantum computer

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          Universal Quantum Simulators

          Lloyd (1996)
          Feynman's 1982 conjecture, that quantum computers can be programmed to simulate any local quantum system, is shown to be correct.
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            Quantum Computation and Quantum Information

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              Perspective: Machine learning potentials for atomistic simulations

              Nowadays, computer simulations have become a standard tool in essentially all fields of chemistry, condensed matter physics, and materials science. In order to keep up with state-of-the-art experiments and the ever growing complexity of the investigated problems, there is a constantly increasing need for simulations of more realistic, i.e., larger, model systems with improved accuracy. In many cases, the availability of sufficiently efficient interatomic potentials providing reliable energies and forces has become a serious bottleneck for performing these simulations. To address this problem, currently a paradigm change is taking place in the development of interatomic potentials. Since the early days of computer simulations simplified potentials have been derived using physical approximations whenever the direct application of electronic structure methods has been too demanding. Recent advances in machine learning (ML) now offer an alternative approach for the representation of potential-energy surfaces by fitting large data sets from electronic structure calculations. In this perspective, the central ideas underlying these ML potentials, solved problems and remaining challenges are reviewed along with a discussion of their current applicability and limitations.
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                Author and article information

                Journal
                npj Quantum Information
                npj Quantum Inf
                Springer Science and Business Media LLC
                2056-6387
                December 2019
                December 11 2019
                December 2019
                : 5
                : 1
                Article
                10.1038/s41534-019-0213-4
                d6b27489-a0db-4507-b57d-126583a54523
                © 2019

                https://creativecommons.org/licenses/by/4.0

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