中央研究院原子與分子科學研究所 - 研究人員資訊 (Institute of Atomic and Molecular Sciences, Academia Sinica)

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詹楊皓博士 (尖端材料與表面科學組)

計算材料物理實驗室

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Steven G. Louie, Yang-Hao Chan, Felipe H. da Jornada, Zhenglu Li, and Diana Y. Qiu

Nature Materials

Discovering and understanding materials through computation

Materials modelling and design using computational quantum and classical approaches is by now well established as an essen-tial 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 under-stand 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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中央研究院 原子與分子科學研究所

詹楊皓 博士 (尖端材料與表面科學組)

詹楊皓博士 (尖端材料與表面科學組)