This website requires JavaScript.

Moment potentials for spectral density functional theory: Exploiting the momentum distribution of the uniform electron gas

Frank FreimuthStefan Bl\"ugelYuriy Mokrousov
Dec 2022
摘要
In standard Kohn-Sham (KS) density-functional theory (DFT) the valence bandsatellites in Ni and Pd are missing, the band widths in Ni and Na are toolarge, and the formation of lower and upper Hubbard bands in SrVO$_3$ is notdescribed. These spectral features may be corrected by constructing thespectral function from the first four spectral moments, which may be obtainednumerically efficiently within a \textit{moment-functional based spectraldensity functional theory} (MFbSDFT). In order to obtain a suitable potentialfor the second moment, one may use existing models of the uniform electron gas(UEG). However, models for the third moment of the UEG are not yet available.Therefore, we show that reproducing the momentum distribution of the UEG withinthe two-pole approximation of the spectral function determines the thirdmoment, when the second moment is given. This allows us to find a model for thesecond and third moment potentials, which reproduces the experimental spectraof Ni, Pd, Na, and SrVO$_3$, and which is consistent with the second moment ofthe UEG at low density. Additionally, we describe an efficient algorithm tocompute the spectral function from the first $2P$ spectral moment matrices,which paves the way to increasing the accuracy of MFbSDFT by using more than 4spectral moments.
展开全部
图表提取

暂无人提供速读十问回答

论文十问由沈向洋博士提出,鼓励大家带着这十个问题去阅读论文,用有用的信息构建认知模型。写出自己的十问回答,还有机会在当前页面展示哦。

Q1论文试图解决什么问题?
Q2这是否是一个新的问题?
Q3这篇文章要验证一个什么科学假设?
0
被引用
笔记
问答