Skip to Main content Skip to Navigation
Journal articles

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.
Complete list of metadata

https://hal-cea.archives-ouvertes.fr/cea-02495971
Contributor : Contributeur MAP CEA Connect in order to contact the contributor
Submitted on : Wednesday, March 9, 2022 - 10:23:15 AM
Last modification on : Thursday, March 10, 2022 - 3:13:30 AM

File

will1.pdf
Publisher files allowed on an open archive

Licence


Distributed under a Creative Commons Attribution 4.0 International License

Identifiers

Citation

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⟩

Share

Metrics

Record views

32

Files downloads

5