论文标题
基于瞬间功能的光谱密度功能理论
Moment-functional based spectral density-functional theory
论文作者
论文摘要
我们描述了一种密度功能方法，旨在同时计算基态电子密度和光谱函数。我们方法的一种基本成分是从前四个光谱矩阵中构建光谱函数。第二个基本成分是从密度函数的光谱矩矩阵构造。我们称我们的方法基于基于方法的光谱密度功能理论（MFBSDFT），因为它基于光谱矩的密度功能，并且因为它允许我们计算光谱函数。如果在第二个变化中实现，我们的方法仅消耗的计算机时间比使用PBE功能的标准DFT计算要多。我们表明，MFBSDFT捕获了相关效应，例如NI中的Valence-Band卫星以及Srvo $ _3 $中的下部哈伯德频段的形成。为了构建从前四个$ n \ times n $频谱矩阵的频谱函数，我们描述了一种有效的算法，该算法是基于一个Hermitean $ 2N \ times 2n $矩阵的对角线化的。
We describe a density-functional method which aims at computing the ground state electron density and the spectral function at the same time. One basic ingredient of our method is the construction of the spectral function from the first four spectral moment matrices. The second basic ingredient is the construction of the spectral moment matrices from density functionals. We call our method moment-functional based spectral density-functional theory (MFbSDFT), because it is based on density-functionals for the spectral moments and because it allows us to compute the spectral function. If it is implemented in second variation our method consumes only a fraction more computer time than a standard DFT calculation with the PBE functional. We show that MFbSDFT captures correlation effects such as the valence-band satellite in Ni and the formation of lower and upper Hubbard bands in SrVO$_3$. For the purpose of constructing the spectral function from the first four $N\times N$ spectral moment matrices we describe an efficient algorithm based on the diagonalization of one hermitean $2N\times 2N$ matrix.
