Journal
PHYSICAL REVIEW X
Volume 10, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevX.10.011041
Keywords
Chemical Physics; Computational Physics; Materials Science
Categories
Funding
- Simons Foundation as part of the Simons Collaboration on the many-electron problem
- EPSRC [EP/M011631/1] Funding Source: UKRI
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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.
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