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Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions

机译:矩阵值解析延拓的最大熵形式   格林的功能

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摘要

We present a generalization of the maximum entropy method to the analyticcontinuation of matrix-valued Green's functions. To treat off-diagonal elementscorrectly based on Bayesian probability theory, the entropy term has to beextended for spectral functions that are possibly negative in some frequencyranges. In that way, all matrix elements of the Green's function matrix can beanalytically continued; we introduce a computationally cheap element-wisemethod for this purpose. However, this method cannot ensure importantconstraints on the mathematical properties of the resulting spectral functions,namely positive semidefiniteness and Hermiticity. To improve on this, wepresent a full matrix formalism, where all matrix elements are treatedsimultaneously. We show the capabilities of these methods using insulating andmetallic dynamical mean-field theory (DMFT) Green's functions as test cases.Finally, we apply the methods to realistic material calculations for LaTiO$_3$,where off-diagonal matrix elements in the Green's function appear due to thedistorted crystal structure.
机译:我们提出了最大熵方法对矩阵值格林函数的解析连续性的推广。为了基于贝叶斯概率理论正确地处理非对角元素,必须将熵项扩展为在某些频率范围内可能为负的谱函数。这样,格林函数矩阵的所有矩阵元素都可以解析地延续;为此,我们引入了一种计算便宜的元素智能方法。但是,该方法不能确保对所得谱函数的数学性质(即正半定性和厄米性)有重要的限制。为了对此进行改进,我们提出了一个完整的矩阵形式主义,其中所有矩阵元素都被同时处理。我们以绝缘和金属动力学平均场理论(DMFT)格林函数为测试案例展示了这些方法的功能。最后,我们将该方法应用于LaTiO $ _3 $的实际材料计算,其中格林函数中的非对角矩阵元素由于晶体结构变形而出现。

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