Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Kiel T. Williams; Yuan Yao; Jia Li; Li Chen; Hao Shi; Mario Motta; Chunyao Niu; Ushnish Ray; Sheng Guo; Robert J. Anderson; Junhao Li; Lan Nguyen Tran; Chia-nan Yeh; Bastien Mussard; Sandeep Sharma; Fabien Bruneval; Mark Van Schilfgaarde; George H. Booth; Garnet Kin-lic Chan; Shiwei Zhang; Emanuel Gull; Dominika Zgid; Andrew Millis; Cyrus J. Umrigar; Lucas K. Wagner

doi:10.1103/PhysRevX.10.011041

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Kiel T. Williams, Yuan Yao, Jia Li, Li Chen, Hao Shi, Mario Motta, Chunyao Niu, Ushnish Ray, Sheng Guo, Robert J. Anderson, Junhao Li, Lan Nguyen Tran, Chia-nan Yeh, Bastien Mussard, Sandeep Sharma, Fabien Bruneval, Mark Van Schilfgaarde, George H. Booth, Garnet Kin-lic Chan, Shiwei ZhangEmanuel Gull, Dominika Zgid, Andrew Millis, Cyrus J. Umrigar, Lucas K. Wagner

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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.

Original language	English
Article number	011041
Pages (from-to)	011041-1-011041-9
Journal	Physical Review X
Volume	10
Issue number	1
Early online date	20 Feb 2020
DOIs	https://doi.org/10.1103/PhysRevX.10.011041
Publication status	Published - Mar 2020

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Direct Comparison of Many_WILLIAMS_Acc2Jan2020Epub20Feb2020_GOLD VoR(CC BY)Final published version, 639 KBLicence: CC BY

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Williams, K. T., Yao, Y., Li, J., Chen, L., Shi, H., Motta, M., Niu, C., Ray, U., Guo, S., Anderson, R. J., Li, J., Tran, L. N., Yeh, C., Mussard, B., Sharma, S., Bruneval, F., Van Schilfgaarde, M., Booth, G. H., Chan, G. K., ... Wagner, L. K. (2020). Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians. Physical Review X, 10(1), 011041-1-011041-9. Article 011041. https://doi.org/10.1103/PhysRevX.10.011041

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title = "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 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.",

author = "Williams, {Kiel T.} and Yuan Yao and Jia Li and Li Chen and Hao Shi and Mario Motta and Chunyao Niu and Ushnish Ray and Sheng Guo and Anderson, {Robert J.} and Junhao Li and Tran, {Lan Nguyen} and Chia-nan Yeh and Bastien Mussard and Sandeep Sharma and Fabien Bruneval and {Van Schilfgaarde}, Mark and Booth, {George H.} and Chan, {Garnet Kin-lic} and Shiwei Zhang and Emanuel Gull and Dominika Zgid and Andrew Millis and Umrigar, {Cyrus J.} and Wagner, {Lucas K.}",

year = "2020",

month = mar,

doi = "10.1103/PhysRevX.10.011041",

language = "English",

volume = "10",

pages = "011041--1--011041--9",

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publisher = "American Physical Society",

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Williams, KT, Yao, Y, Li, J, Chen, L, Shi, H, Motta, M, Niu, C, Ray, U, Guo, S, Anderson, RJ, Li, J, Tran, LN, Yeh, C, Mussard, B, Sharma, S, Bruneval, F, Van Schilfgaarde, M , Booth, GH, Chan, GK, Zhang, S, Gull, E, Zgid, D, Millis, A, Umrigar, CJ & Wagner, LK 2020, 'Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians', Physical Review X, vol. 10, no. 1, 011041, pp. 011041-1-011041-9. https://doi.org/10.1103/PhysRevX.10.011041

TY - JOUR

T1 - Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

AU - Williams, Kiel T.

AU - Yao, Yuan

AU - Li, Jia

AU - Chen, Li

AU - Shi, Hao

AU - Motta, Mario

AU - Niu, Chunyao

AU - Ray, Ushnish

AU - Guo, Sheng

AU - Anderson, Robert J.

AU - Li, Junhao

AU - Tran, Lan Nguyen

AU - Yeh, Chia-nan

AU - Mussard, Bastien

AU - Sharma, Sandeep

AU - Bruneval, Fabien

AU - Van Schilfgaarde, Mark

AU - Booth, George H.

AU - Chan, Garnet Kin-lic

AU - Zhang, Shiwei

AU - Gull, Emanuel

AU - Zgid, Dominika

AU - Millis, Andrew

AU - Umrigar, Cyrus J.

AU - Wagner, Lucas K.

PY - 2020/3

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AB - 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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DO - 10.1103/PhysRevX.10.011041

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JF - Physical Review X

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Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

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