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

@article{Williams2020DirectCO, title={Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians}, author={Kiel T. Williams and Yuan Yao and Jia Li and Li Chen and Hao Shi and Mario Motta and Chun-Jiang Niu and Ushnish Ray and Sheng Guo and Robert J Anderson and Junhao Li and Lan Nguyen Tran and Chia-Nan Yeh and Bastien Mussard and Sandeep Sharma and Fabien Bruneval and Mark van Schilfgaarde and George H. Booth and Garnet Kin-Lic Chan and Shiwei Zhang and Emanuel Gull and Dominika Zgid and Andrew. J. Millis and C. J. Umrigar and Lucas K. Wagner}, journal={Physical Review X}, year={2020} }

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…

## 52 Citations

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- ChemistryWIREs Computational Molecular Science
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