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Direct comparison of many-body methods for realistic electronic Hamiltonians

Abstract : A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged methods, resulting in experiment-free reference values. These reference values are used to assess the accuracy of modern emerging and scalable approaches to the many-electron problem. The most accurate methods obtain energies indistin- guishable from experimental results, with the agreement mainly limited by the experimental uncertainties. Comparison between methods enables a unique perspective on calculations of many-body systems of electrons.
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Submitted on : Wednesday, March 9, 2022 - 10:23:15 AM
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Kiel T. Williams, Yuan Yao, Jia Li, Li Chen, Hao Shi, et al.. Direct comparison of many-body methods for realistic electronic Hamiltonians. Physical Review X, American Physical Society, 2020, 10 (1), pp.011041. ⟨10.1103/PhysRevX.10.011041⟩. ⟨cea-02495971⟩



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