强关联材料的高效计算筛选——ghost Gutzwiller近似下的多轨道唯象理论
Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
AI总结：
本文研究ghost Gutzwiller近似在多轨道晶格模型中的表现，验证其在较低计算成本下保持准确性，为强关联材料的高效计算筛选提供可行途径。
摘要：
强关联材料的理论描述依赖于在同一基础上同时捕捉不同竞争能量尺度的能力。遗憾的是，现有方法通常要么计算成本极高，使得对关联材料的系统性筛选变得困难，要么仅限于所关注可观测量的一部分。最近发展的ghost Gutzwiller Ansatz（gGut）在弥补这一两难问题上展现出巨大前景。它基于围绕相对简单的静态单粒子约化密度矩阵的自洽条件，但已被证明能够在单带系统中提供精确的静态和动力学可观测量。在这项工作中，我们通过将其应用于多个多轨道晶格模型，研究它在关联材料建模中的潜在作用。我们的结果证实了gGut在较低计算成本下的准确性，并显示出其在材料研究中应用的前景。
英文摘要：
The theoretical description of strongly correlated materials relies on the ability to simultaneously capture, on equal footing, the different competing energy scales. Unfortunately, existing approaches are either typically extremely computationally demanding, making systematic screenings of correlated materials challenging or are limited to a subset of observables of interest. The recently developed ghost Gutzwiller Ansatz (gGut) has shown great promise to remedy this dichotomy. It is based on a self-consistency condition around the comparatively simple static one-particle reduced density matrix, yet has been shown to provide accurate static and dynamical observables in one-band systems. In this work, we investigate its potential role in the modelling of correlated materials, by applying it to several multi-orbital lattice models. Our results confirm the accuracy at lower computational cost of the gGut, and show promise for its application to materials research.
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