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arXiv · 1910.00045

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
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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 indistinguishable 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.

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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. 2019-10-05. Direct comparison of many-body methods for realistic electronic Hamiltonians. https://doi.org/10.1103/physrevx.10.011041

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