Systematic electronic structure in the cuprate parent state from quantum many-body simulations
Systematic electronic structure in the cuprate parent state from quantum many-body simulations
复制标题
量子多体模拟中铜酸盐母态的系统电子结构
DOI：
10.1126/science.abm2295
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发表时间：
2022-09-09
期刊：
影响因子：
56.9
通讯作者：
Chan, Garnet Kin-Lic
中科院分区：
文献类型：
--
作者：
Cui, Zhi-Hao;Zhai, Huanchen;Chan, Garnet Kin-Lic
关联电子材料的定量描述仍然是现代计算的挑战。我们展示了一种数值策略，在完全从头算水平上模拟相关材料，超出了有效的低能量模型的解决方案，并将其应用于获得一个详细的微观理解整个家庭的铜酸盐超导材料在其母体未掺杂状态。我们发现微观趋势的电子相关性，并揭示了材料成分和磁能尺度之间的联系，通过多体图片的激发过程中涉及的缓冲层。我们的工作说明了一个路径，以定量和可靠的理解更复杂的状态相关的材料在从头算多体水平。
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.