.png){kind=icon}
返回
Multigrid method for electronic structure calculations
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevB.63.245106.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid solver for the Schrodinger equation. Our choice is the Rayleigh quotient multigrid method (RQMG), which applies directly to the minimization of the Rayleigh quotient on the finest level. Very coarse correction grids can be used, because there is, in principle, no need to represent the states on the coarse levels. The RQMG method is generalized for the simultaneous solution of all the states of the system using a penalty functional to keep the states orthogonal. The performance of the scheme is demonstrated by applying it in a few molecular and solid-state systems described by nonlocal norm-conserving pseudopotentials.
Keyword:
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
FINITE-DIFFERENCE
COMPOSITE GRIDS
PSEUDOPOTENTIALS
SCHEMES
SYSTEMS
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:
3.7
论文数:
15.4W
被引数:
41.0W
机构
暂无机构信息
引用论文
分享收藏Child development assessment tools in low-income and middle-income countries: how can we use them more appropriately?低收入和中等收入国家的儿童发展评估工具: 我们如何更适当地使用它们？OAAI
OAAI分享收藏分享收藏2′-Chloro-1-hydroxy-2-naphthanilide-4'- isothiocyanate — a New Cestodicidal Agent [1 ]2′-氯基-1-羟基-2-萘替酰胺-4′-异硫氰酸酯——一种新的cestodicidal剂[1]
OAAI
OAAI分享收藏Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set使用平面波基础集对金属和半导体进行从头算总能量计算的效率
PREAI
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
查看更多内容