Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

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....

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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: American Physical Society 2020-02-01
Series:Physical Review X
Online Access:http://doi.org/10.1103/PhysRevX.10.011041

Internet

http://doi.org/10.1103/PhysRevX.10.011041

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