.png){kind=icon}
返回
Trace correcting density matrix extrapolation in self-consistent geometry optimization
.png){kind=icon}
OA
AI
DOI：10.1063/1.3351785.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
A linear scaling trace correcting density matrix extrapolation method is proposed for accelerated self-consistency convergence in geometry optimization. The technique is based on nonorthogonal trace correcting purification and perturbation theory. Compared with alternative schemes, extrapolated total energies are often an order of magnitude closer to the self-consistent solution. For insulators, the computational cost is low and it scales linearly with the size of the perturbed region affected by the modified geometry, O(N-pert). For local perturbations, the computational cost is therefore independent of the total size of the system and scales as O(1).
Keyword:
extrapolation
matrix algebra
optimisation
perturbation theory
SCF calculations
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:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
.png){kind=icon}
分享收藏Tylosin and chlorotetracycline decrease the duration of fecal shedding of E. coli O157:H7 by swine
PREAI
分享收藏分享收藏Optimum Unit Sizing of Stand-Alone PV-WT-Battery Hybrid System Components Using Jaya使用Jaya的独立pv-wt-电池混合系统组件的最佳单位尺寸
PREAI
分享收藏
查看更多内容