介观物理学
计算机科学
管理科学
数据科学
透视图(图形)
领域(数学)
纳米技术
材料科学
物理
工程类
人工智能
数学
量子力学
纯数学
作者
Steven G. Louie,Yang‐Hao Chan,Felipe H. da Jornada,Zhenglu Li,Diana Y. Qiu
出处
期刊:Nature Materials
[Springer Nature]
日期:2021-05-27
卷期号:20 (6): 728-735
被引量:60
标识
DOI:10.1038/s41563-021-01015-1
摘要
Materials modelling and design using computational quantum and classical approaches is by now well established as an essential pillar in condensed matter physics, chemistry and materials science research, in addition to experiments and analytical theories. The past few decades have witnessed tremendous advances in methodology development and applications to understand and predict the ground-state, excited-state and dynamical properties of materials, ranging from molecules to nanoscopic/mesoscopic materials to bulk and reduced-dimensional systems. This issue of Nature Materials presents four in-depth Review Articles on the field. This Perspective aims to give a brief overview of the progress, as well as provide some comments on future challenges and opportunities. We envision that increasingly powerful and versatile computational approaches, coupled with new conceptual understandings and the growth of techniques such as machine learning, will play a guiding role in the future search and discovery of materials for science and technology.
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