Ab initio Random Structure Searching

Details Ab initio Random Structure Searching Ab initio Random Structure Searching

2011-01-20

arxiv.org/abs/1101.3987v1

J. Phys.: Condens. Matter 23, 053201 (2011)

Physics

Condensed Matter

Materials Science

44 pages, 23 figures

Scientific paper

10.1088/0953-8984/23/5/053201

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density functional theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with DFT which we call ab initio random structure searching (AIRSS). Applications to discovering structures of solids, point defects, surfaces, and clusters are reviewed. New results for iron clusters on graphene, silicon clusters, polymeric nitrogen, hydrogen-rich lithium hydrides, and boron are presented.

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