首页> 美国卫生研究院文献>Elsevier Sponsored Documents >On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals

【2h】

On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals

机译：具有混合功能的固体电子结构非自洽计算的精度

代理获取

本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。

页面导航

摘要
著录项
相似文献
相关主题

摘要

A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the matrix of the perturbation operator (Hartree–Fock exchange minus semilocal exchange) calculated in the basis of the semilocal orbitals, the computational time is drastically reduced, while keeping very well in most studied cases the accuracy of the results obtained with hybrid functionals when applied without any approximations.

机译：提出了在混合方法的框架内进行固体电子结构计算的一种简单近似方法。通过仅考虑在半局部轨道基础上计算的扰动算子矩阵的对角线元素（Hartree-Fock交换减去半局部交换），可以大大减少计算时间，同时在大多数研究情况下都保持很好的精度。当没有任何近似的情况下使用混合功能获得的结果。

著录项

期刊名称 Elsevier Sponsored Documents
作者
Fabien Tran;
展开▼
作者单位

展开▼
年(卷),期 -1(376),6-7
年度 -1
页码 879–882
总页数 15
原文格式 PDF
正文语种
中图分类
关键词
Density functional theory Hybrid functionals Band gap;

机译：密度泛函理论;混合泛函;带隙;

相似文献

外文文献
中文文献
专利

1. On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals [J] . Tran F. Physics Letters, A . 2012,第6a7期

机译：具有混合功能的固体电子结构非自洽计算的精度
2. Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn-Sham Orbitals for Predicting the Properties of Semiconductors [J] . Skelton Jonathan M., Gunn David S. D., Metz Sebastian, Journal of chemical theory and computation: JCTC . 2020,第6期

机译：用于预测半导体性质的非自我一致的Kohn-Shamborbor的混合功能的准确性
3. Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations [J] . M. Marsman, G. Jordan, L.-E. Hintzsche, Physical review . 2012,第11期

机译：用于非自洽电子结构计算的高斯电荷转移电荷分布
4. Efficient hybrid and screened hybrid density functional calculations of carbon and silicon nanostructures electronic properties [C] . Dor Gabay, Xueyang Wang, Vitaliy Lomakin, International Conference on Electromagnetics in Advanced Applications . 2018

机译：碳和硅纳米结构电子特性的高效混合和筛选混合密度函数计算
5. Electronic structure calculations of solids using density-functional method. [D] . Salehpour, Mohammad Reza. 1991

机译：使用密度泛函方法计算固体的电子结构。
6. Self-Consistent Hybrid Functional Calculations: Implications for Structural Electronic and Optical Properties of Oxide Semiconductors [O] . Daniel Fritsch, Benjamin J. Morgan, Aron Walsh 2017

机译：自洽混合函数计算：对氧化物半导体的结构电子和光学性质的影响
7. On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals [O] . Tran, Fabien 2012

机译：具有混合功能的固体电子结构非自洽计算的精度

On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals

摘要

著录项

相似文献

相关主题

期刊订阅