The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the field of correlated materials, distinguishing two broad classes of correlation effects, static and dynamics, and describe methodologies to take them into account. We introduce a material design workflow, and illustrate it via examples in several materials classes, including superconductors, charge ordering materials and systems near an electronically driven metal to insulator transition, highlighting the interplay between theory and experiment with a view towards finding new materials. We review the statistical formulation of the errors of currently available methods to estimate formation energies. We formulate an approach for estimating a lower-bound for the probability of a new compound to form. Correlation effects have to be considered in all the material design steps. These include bridging between structure and property, obtaining the correct structure and predicting material stability. We introduce a post-processing strategy to take them into account.

中文翻译：

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相关材料设计：前景与挑战

相关材料的设计挑战研究人员将基于 DFT 的材料设计的成熟、高通量框架与相关电子系统快速发展的第一性原理理论相结合。我们回顾了相关材料领域，区分了两大类相关效应，静态和动态，并描述了将它们考虑在内的方法。我们介绍了材料设计工作流程，并通过几个材料类别中的示例进行说明，包括超导体、电荷排序材料和电子驱动金属到绝缘体过渡附近的系统，强调理论与实验之间的相互作用，以寻找新材料。我们回顾了当前可用的估计地层能量方法的误差的统计公式。我们制定了一种方法来估计新化合物形成概率的下限。在所有材料设计步骤中都必须考虑相关效应。这些包括在结构和属性之间架起桥梁，获得正确的结构和预测材料稳定性。我们引入了一种后处理策略来考虑它们。