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Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Cornell Affiliated Author(s)

Author

K.T. Williams
Y. Yao
J. Li
L. Chen
H. Shi
M. Motta
C. Niu
U. Ray
S. Guo
R.J. Anderson
J. Li
L.N. Tran
C.-N. Yeh
B. Mussard
S. Sharma
F. Bruneval
M. Van Schilfgaarde
G.H. Booth
G.K.-L. Chan
S. Zhang
E. Gull
D. Zgid
A. Millis
C.J. Umrigar
L.K. Wagner
(Simons Problem)

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. © 2020 authors. Published by the American Physical Society.

Date Published

Journal

Physical Review X

Volume

10

Issue

1

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084187112&doi=10.1103%2fPhysRevX.10.011041&partnerID=40&md5=f3f17106da4bf3932c8b42b6e403771e

DOI

10.1103/PhysRevX.10.011041

Group (Lab)

Cyrus Umrigar Group

Funding Source

1800584
EP/M011631/1

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