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Direct comparison of many-body methods for realistic electronic Hamiltonians
Physical Review X ( IF 11.6 ) Pub Date : 
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, and Lucas K. Wagner

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 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.

中文翻译:

直接比较现实电子哈密顿量的多体方法

大型合作伙伴在包含7种过渡金属原子及其离子和一氧化碳的测试装置上仔细地对20种基本原理多体电子结构方法进行了基准测试。在3种系统收敛的方法之间达成了良好的一致性,从而获得了无实验参考值。这些参考值用于评估针对多电子问题的现代新兴和可扩展方法的准确性。最准确的方法获得的能量与实验结果无法区分,其一致性主要受实验不确定性的限制。方法之间的比较为计算多体电子系统提供了独特的视角。
更新日期:2020-01-04
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