论文标题

部分可观测时空混沌系统的无模型预测

Construction of the spectral function from non-commuting spectral moment matrices

论文作者

Freimuth, Frank, Blügel, Stefan, Mokrousov, Yuriy

论文摘要

LDA+U方法被广泛用于研究具有强电子相关性的逼真固体的性质。它的主要缺点之一是,它不能直接访问材料特性的温度依赖性,例如dzyaloshinskii-moriya相互作用,异常的霍尔电导率和旋转轨道扭矩。虽然光谱矩的方法使我们原则上可以在有限温度下直接计算这些数量,但标准的两极近似只能应用于有效的单波段类型的汉密尔顿人。我们迈出的第一步来探索光谱矩的方法是否可以在第一原理中替代与许多频段的相关固体计算中的LDA+U方法,而在直接评估平衡和响应函数的温度依赖性的情况下,需要使用:相关电子的许多频谱汉密尔顿人都不会使他们不同意。我们表明,通过求解耦合的非线性方程系统,可以从光谱矩构建光谱函数。此外,我们展示了如何从该光谱函数计算相关电子的异常霍尔电导率。我们演示了Hubbard-Rashba模型的方法,该模型无法应用标准的两极近似值,因为自旋轨道相互作用(SOI)偶联了旋转和旋转带。为了寻求由SOI和相关效应组合而产生的新量子状态,Hartree-cock近似通常用于获得相图的第一个近似值。我们建议,在这种探索性模型计算中,使用自偏时方法的多波段概括,而不是hartree量,可以显着提高准确性,同时保持计算负担较低。

The LDA+U method is widely used to study the properties of realistic solids with strong electron correlations. One of its main shortcomings is that it does not provide direct access to the temperature dependence of material properties such as the Dzyaloshinskii-Moriya interaction, the anomalous Hall conductivity, and the spin-orbit torque. While the method of spectral moments allows us in principle to compute these quantities directly at finite temperatures, the standard two-pole approximation can be applied only to Hamiltonians that are effectively of single-band type. We do a first step to explore if the method of spectral moments may replace the LDA+U method in first-principles calculations of correlated solids with many bands in cases where the direct assessment of the temperature dependence of equilibrium and response functions is desired: The spectral moments of many-band Hamiltonians of correlated electrons do not commute and therefore they do not possess a system of common eigenvectors. We show that nevertheless the spectral function may be constructed from the spectral moments by solving a system of coupled non-linear equations. Additionally, we show how to compute the anomalous Hall conductivity of correlated electrons from this spectral function. We demonstrate the method for the Hubbard-Rashba model, where the standard two-pole approximation cannot be applied, because spin-orbit interaction (SOI)couples the spin-up and the spin-down bands. In the quest for new quantum states that arise from the combination of SOI and correlation effects, the Hartree-Fock approximation is frequently used to obtain a first approximation for the phase diagram. We propose that using the many-band generalization of the selfconsistent moment method instead of Hartree-Fock in such exploratory model calculations may improve the accuracy significantly, while keeping the computational burden low.

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