Liu Jun, Zhao Xin, Yao Yongxin, Wang Cai-Zhuang, Ho Kai-Ming
Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, United States of America.
J Phys Condens Matter. 2020 Dec 9;33(9). doi: 10.1088/1361-648X/abbe78.
An appropriate treatment of electronic correlation effects plays an important role in accurate descriptions of physical and chemical properties of real materials. The recently proposed correlation matrix renormalization theory with sum rule correction (CMR) [1] for studying correlated-electron materials has shown good performance in molecular systems and a periodic hydrogen chain in comparison with various quantum chemistry and quantum Monte Carlo calculations [2]. This work gives a detailed formulation and computational code implementation of CMR in multi-band periodic lattice systems. This lattice CMRtheory is highly efficient, has no material specific adjustable parameters, and has no double counting issues faced by the hybrid approaches like LDA +, DFT + DMFT and DFT + GA type theories. Benchmark studies on materials with s and p orbitals in this study show that CMR in its current implementation consistently performs well for these systems as the electron correlation increases from the bonding region to the bond breaking region.
对电子关联效应进行恰当处理，在准确描述真实材料的物理和化学性质方面起着重要作用。最近提出的用于研究关联电子材料的带有求和规则校正的关联矩阵重整化理论（CMR）[1]，与各种量子化学和量子蒙特卡罗计算相比，在分子系统和周期性氢链中已显示出良好性能[2]。这项工作给出了多带周期晶格系统中CMR的详细公式和计算代码实现。这种晶格CMR理论效率很高，没有材料特定的可调参数，也没有像LDA +、DFT + DMFT和DFT + GA型理论等混合方法所面临的双重计数问题。本研究中对具有s和p轨道的材料进行的基准研究表明，随着电子关联从成键区域增加到键断裂区域，当前实现方式下的CMR在这些系统中始终表现良好。
