Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

(Simons Collaboration on the Many-Electron Problem)

Research output: Contribution to journalArticlepeer-review

Abstract

A large collaboration carefully benchmarks 20 first-principles many-body electronic structure methods on a test set of seven transition metal atoms and their ions and monoxides. Good agreement is attained between three 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 indistinguishable from experimental results, with the agreement mainly limited by the experimental uncertainties. A comparison between methods enables a unique perspective on calculations of many-body systems of electrons.

Original languageEnglish (US)
Article number011041
JournalPhysical Review X
Volume10
Issue number1
DOIs
StatePublished - Mar 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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