Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
- Creators
- Williams, Kiel T.
- Yao, Yuan
- Li, Jia
- Chen, Li
- Shi, Hao
-
Motta, Mario
- Niu, Chunyao
-
Ray, Ushnish
-
Guo, Sheng
- Anderson, Robert J.
- Li, Junhao
- Tran, Lan Nguyen
- Yeh, Chia-Nan
- Mussard, Bastien
-
Sharma, Sandeep
- Bruneval, Fabien
- van Schilfgaarde, Mark
- Booth, George H.
-
Chan, Garnet Kin-Lic
- Zhang, Shiwei
-
Gull, Emanuel
-
Zgid, Dominika
- Millis, Andrew
- Umrigar, Cyrus J.
-
Wagner, Lucas K.
- Simons Collaboration on the Many-Electron Problem
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.
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.Attached Files
Published - PhysRevX.10.011041.pdf
Submitted - 1910.00045.pdf
Supplemental Material - Run_DFT.sh
Supplemental Material - Run_DFT_monoxides.sh
Supplemental Material - dft.monoxides.py
Supplemental Material - dft.py
Supplemental Material - dissociation_energy.csv
Supplemental Material - ionization_potential.csv
Supplemental Material - supplementary.pdf
Supplemental Material - total_energy.csv
Supplemental Material - trail.json
Files
| Name | Size | Download all |
|---|---|---|
|
md5:70f82abb0ab40a8b97e7ff305b3178dd
|
1.0 MB | Preview Download |
|
md5:557f3dd2d7271751c25bce989ab8a212
|
3.3 MB | Preview Download |
|
md5:7e37dfc5786081ffc9bb684955d31bfa
|
122.8 kB | Preview Download |
|
md5:f9822bfd21d7a062df509525bb74ca07
|
2.5 kB | Download |
|
md5:e3d62049181d2c7b136cf208385985ec
|
2.7 kB | Download |
|
md5:c37b831eebd0bee11925ff055093b632
|
654.2 kB | Preview Download |
|
md5:85ce2753d36b4e13bd3b39645174c300
|
133 Bytes | Download |
|
md5:5d30456f1e0724f75584485409eb6323
|
20.0 kB | Preview Download |
|
md5:094140097ffde9bf08e5376ddf469878
|
123 Bytes | Download |
|
md5:210d9f7fd91673e8dd259e457e20c5f8
|
106.2 kB | Preview Download |
|
md5:bad2ab82e99bc53391e3e70d53efe7ae
|
22.6 kB | Preview Download |
Additional details
- Eprint ID
- 101441
- Resolver ID
- CaltechAUTHORS:20200221-073241981
- Simons Foundation
- Created
-
2020-02-21Created from EPrint's datestamp field
- Updated
-
2021-11-16Created from EPrint's last_modified field