Related Experiment Video
Updated: Jun 17, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of
Nepomuk Ritz1, Anxiang Ge1, Elias Walter1
1Arnold Sommerfeld Center for Theoretical Physics, Center for NanoScience, and Munich Center for Quantum Science and Technology, Ludwig-Maximilians-Universität München, 80333 Munich, Germany.
Abstract:
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.
Related Concept Videos
Fermi Level Dynamics
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation
On...
Numerical Calculations
The solution to a problem is obtained using different methods. While manually solving algebraic symbols is one of the most common methods, the graphical method is often preferred. Computers...
Hybridization of Atomic Orbitals II
Network Covalent Solids
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...

