Ritz Nepomuk, Ge Anxiang, Walter Elias, Aguirre Santiago, von Delft Jan, Kugler Fabian B
Arnold Sommerfeld Center for Theoretical Physics, Center for NanoScience, and Munich Center for Quantum Science and Technology, Ludwig-Maximilians-Universität München, 80333 Munich, Germany.
Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA.
J Chem Phys. 2024 Aug 7;161(5). doi: 10.1063/5.0221340.
We provide a detailed exposition of our computational framework designed for the accurate calculation of real-frequency dynamical correlation functions of the single-impurity Anderson model in the regime of weak to intermediate coupling. Using quantum field theory within the Keldysh formalism to directly access the self-energy and dynamical susceptibilities in real frequencies, as detailed in our recent publication [Ge et al., Phys. Rev. B 109, 115128 (2024)], the primary computational challenge is the full three-dimensional real-frequency dependence of the four-point vertex. Our codebase provides a fully MPI+OpenMP parallelized implementation of the functional renormalization group (fRG) and the self-consistent parquet equations within the parquet approximation. It leverages vectorization to handle the additional complexity imposed by the Keldysh formalism, using optimized data structures and highly performant integration routines. Going beyond the results shown in the previous publication, the code includes functionality to perform fRG calculations in the multiloop framework, up to arbitrary loop order, including self-consistent self-energy iterations. Moreover, implementations of various regulators, such as hybridization, interaction, frequency, and temperature, are supplied.
我们详细阐述了我们的计算框架,该框架旨在精确计算弱耦合到中间耦合区域下单杂质安德森模型的实频动态关联函数。如我们最近的出版物[Ge等人,《物理评论B》109, 115128 (2024)]中所详述,使用凯尔迪什形式体系内的量子场论直接获取实频下的自能和动态磁化率,主要的计算挑战在于四点顶点的完整三维实频依赖性。我们的代码库提供了功能重整化群(fRG)以及在镶木地板近似下的自洽镶木地板方程的完全MPI + OpenMP并行化实现。它利用向量化来处理凯尔迪什形式体系带来的额外复杂性,使用优化的数据结构和高性能积分例程。除了先前出版物中展示的结果,该代码还包括在多圈框架中执行fRG计算的功能,最高可达任意圈阶,包括自洽自能迭代。此外,还提供了各种调节器的实现,如杂化、相互作用、频率和温度调节器。