Direct comparison of many-body methods for realistic electronic Hamiltonians

Kiel T. Williams (1) , Yuan Yao (2) , Jia Li (3) , Li Chen (1) , Hao Shi (4, 5) , Mario Motta (6) , Chunyao Niu (5, 7) , Ushnish Ray (8) , Sheng Guo (8) , Robert J. Anderson (9) , Junhao Li (2) , Lan Nguyen Tran (3, 10) , Chia-Nan Yeh (3) , Bastien Mussard (11) , Sandeep Sharma (11) , Fabien Bruneval (12) , Mark Van Schilfgaarde (9) , George H. Booth (9) , Garnet Kin-Lic Chan (8) , Shiwei Zhang (4, 5) , Emanuel Gull (3) , Dominika Zgid (3, 10) , Andrew Millis (4, 13) , Cyrus J. Umrigar (2) , Lucas K. Wagner (1)

1 Department of Physics [Illinois at Urbana-Champaign, USA]
2 LASSP - Laboratory of Atomic and Solid State Physics [Ithaca]
3 Department of Physics [Ann Arbor]
4 Flatiron Institute
5 WM - College of William and Mary [Williamsburg]
6 IBM Almaden Research Center [San Jose]
7 Zhengzhou University
8 CALTECH - California Institute of Technology
9 King‘s College London
10 Department of Chemistry [Ann Arbor]
11 Department of Chemistry and Biochemistry [Boulder]
12 SRMP - Service de recherches de métallurgie physique
13 Columbia University [New York]

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.

Domaines: Electrons fortement corrélés [cond-mat.str-el]

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, 2020, 10 (1), pp.011041. ⟨10.1103/PhysRevX.10.011041⟩. ⟨cea-02495971⟩