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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 uncer- tainties. Comparison between methods enables a unique perspective on calculations of many-body systems of electrons.
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Submitted on : Monday, March 2, 2020 - 4:30:12 PM
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Fabien Bruneval. Direct comparison of many-body methods for realistic electronic Hamiltonians. Physical Review X, American Physical Society, 2020, 10, pp.011041. ⟨10.1103/PhysRevX.10.011041⟩. ⟨cea-02495971⟩



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