.png){kind=icon}
返回
Fine-grained optimization method for crystal structure prediction
.png){kind=icon}
OA
AI
DOI：10.1038/s41524-018-0090-y.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Crystal structure prediction based on first-principles calculations is often achieved by applying relaxation to randomly generated initial structures. Relaxing a structure requires multiple optimization steps. It is time consuming to fully relax all the initial structures, but it is difficult to figure out which initial structure leads to the optimal solution in advance. In this paper, we propose a optimization method for crystal structure prediction, called Look Ahead based on Quadratic Approximation, that optimally assigns optimization steps to each candidate structure. It allows us to identify the most stable structure with a minimum number of total local optimization steps. Our simulations using known systems Si, NaCl, Y2Co17, Al2O3, and GaAs showed that the computational cost can be reduced significantly compared to random search. This method can be applied for controlling all kinds of local optimizations based on first-principles calculations to obtain best results under restricted computational resources.
Keyword:
GLOBAL OPTIMIZATION
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
11.9
论文数:
2.4K
被引数:
1.7W
机构
引用论文
分享收藏QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials量子浓缩咖啡: 用于材料量子模拟的模块化开源软件项目OAAI
OAAI分享收藏Crystal structure prediction using ab initio evolutionary techniques:: Principles and applications使用从头算进化技术预测晶体结构: 原理和应用
OAAI
OAAI分享收藏Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set使用平面波基础集从头计算总能量的有效迭代方案.png)
PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏分享收藏
查看更多内容