启发式
从头算
晶体结构预测
计算机科学
计算
集合(抽象数据类型)
量子
Crystal(编程语言)
钥匙(锁)
数据挖掘
量子计算机
晶体结构
信息抽取
统计物理学
算法
物理
人工智能
量子力学
化学
结晶学
计算机安全
程序设计语言
作者
Stefano Curtarolo,Dane Morgan,Kristin A. Persson,John R. Rodgers,Gerbrand Ceder
标识
DOI:10.1103/physrevlett.91.135503
摘要
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction.
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