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Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Williams, Kiel T. and Yao, Yuan and Li, Jia and Chen, Li and Shi, Hao and Motta, Mario and Niu, Chunyao and Ray, Ushnish and Guo, Sheng and Anderson, Robert J. and Li, Junhao and Tran, Lan Nguyen and Yeh, Chia-Nan and Mussard, Bastien and Sharma, Sandeep and Bruneval, Fabien and van Schilfgaarde, Mark and Booth, George H. and Chan, Garnet Kin-Lic and Zhang, Shiwei and Gull, Emanuel and Zgid, Dominika and Millis, Andrew and Umrigar, Cyrus J. and Wagner, Lucas K. (2020) Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians. Physical Review X, 10 (1). Art. No. 011041. ISSN 2160-3308. https://resolver.caltech.edu/CaltechAUTHORS:20200221-073241981

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevX.10.011041DOIArticle
https://arxiv.org/abs/1910.00045arXivDiscussion Paper
ORCID:
AuthorORCID
Motta, Mario0000-0003-1647-9864
Ray, Ushnish0000-0002-1850-4691
Guo, Sheng0000-0002-1083-1882
Sharma, Sandeep0000-0002-6598-8887
Chan, Garnet Kin-Lic0000-0001-8009-6038
Gull, Emanuel0000-0002-6082-1260
Zgid, Dominika0000-0003-4363-8285
Wagner, Lucas K.0000-0002-3755-044X
Additional Information:© 2020 Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI. Received 8 October 2019; revised manuscript received 19 December 2019; accepted 2 January 2020; published 20 February 2020. This work was supported by a grant from the Simons Foundation as part of the Simons Collaboration on the many-electron problem.
Funders:
Funding AgencyGrant Number
Simons FoundationUNSPECIFIED
Issue or Number:1
Record Number:CaltechAUTHORS:20200221-073241981
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200221-073241981
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101441
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:21 Feb 2020 15:51
Last Modified:24 Nov 2020 01:01

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