Systematic electronic structure in the cuprate parent state from quantum many-body simulations

被引:27
作者
Cui, Zhi-Hao [1 ]
Zhai, Huanchen [1 ]
Zhang, Xing [1 ]
Chan, Garnet Kin-Lic [1 ]
机构
[1] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA
基金
美国国家科学基金会;
关键词
RENORMALIZATION; CHEMISTRY;
D O I
10.1126/science.abm2295
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective low-energy models and apply it to gain a detailed microscopic understanding across a family of cuprate superconducting materials in their parent undoped states. We uncover microscopic trends in the electron correlations and reveal the link between the material composition and magnetic energy scales through a many-body picture of excitation processes involving the buffer layers. Our work illustrates a path toward a quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.
引用
收藏
页码:1192 / +
页数:7
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