Marzari Nicola, Ferretti Andrea, Wolverton Chris
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Centro S3, CNR-Istituto Nanoscienze, Modena, Italy.
Nat Mater. 2021 Jun;20(6):736-749. doi: 10.1038/s41563-021-01013-3. Epub 2021 May 27.
The accuracy and efficiency of electronic-structure methods to understand, predict and design the properties of materials has driven a new paradigm in research. Simulations can greatly accelerate the identification, characterization and optimization of materials, with this acceleration driven by continuous progress in theory, algorithms and hardware, and by adaptation of concepts and tools from computer science. Nevertheless, the capability to identify and characterize materials relies on the predictive accuracy of the underlying physical descriptions, and on the ability to capture the complexity of realistic systems. We provide here an overview of electronic-structure methods, of their application to the prediction of materials properties, and of the different strategies employed towards the broader goals of materials design and discovery.
电子结构方法在理解、预测和设计材料特性方面的准确性和效率推动了一种新的研究范式。模拟可以极大地加速材料的识别、表征和优化，这种加速得益于理论、算法和硬件的不断进步，以及计算机科学概念和工具的应用。然而，识别和表征材料的能力依赖于基础物理描述的预测准确性，以及捕捉现实系统复杂性的能力。我们在此概述电子结构方法、其在材料特性预测中的应用，以及为实现材料设计和发现这一更广泛目标所采用的不同策略。
