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
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 manyelectron 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.