Woodley Scott M, Catlow Richard
Department of Chemistry, University College London, Kathleen Lonsdale Building, Gower Street, London WC1E 6BT, UK.
Nat Mater. 2008 Dec;7(12):937-46. doi: 10.1038/nmat2321.
The prediction of structure at the atomic level is one of the most fundamental challenges in condensed matter science. Here we survey the current status of the field and consider recent developments in methodology, paying particular attention to approaches for surveying energy landscapes. We illustrate the current state of the art in this field with topical applications to inorganic, especially microporous solids, and to molecular crystals; we also look at applications to nanoparticulate structures. Finally, we consider future directions and challenges in the field.
在凝聚态物质科学中，原子水平的结构预测是最基本的挑战之一。在此，我们概述该领域的现状，并探讨方法学的最新进展，尤其关注用于考察能量景观的方法。我们通过无机材料（特别是微孔固体）和分子晶体的典型应用来说明该领域的当前技术水平；我们还研究了纳米颗粒结构的应用。最后，我们考虑该领域未来的方向和挑战。
