\textbf{NESSi}: The \textbf{N}on-\textbf{E}quilibrium \textbf{S}ystems \textbf{Si}mulation package

DOI10.1016/J.CPC.2020.107484MaRDI QIDQ6097954zbMATH OpenFDO

Authors Michael Schüler, Denis Golež, Yuta Murakami, Nikolaj Bittner, Andreas Herrmann, Hugo U. R. Strand, Philipp Werner, Martin C. Eckstein

Publication date 7 June 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1911.01211

zbMATH Keywords

Kadanoff-Baym equationsKeldysh formalismnon-equilibrium dynamics of quantum many-body problemsnumerical simulations

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10)

Abstract: The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump-probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green's functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. We present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green's functions on the L-shaped Kadanoff-Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green's functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green's functions. The library employs a discretization of the Kadanoff-Baym contour into time $N$ points and a high-order implementation of integration routines. The total integrated error scales up to $mathcalO(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

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Cited in

(7)

• A many-body approach to transport in quantum systems: from the transient regime to the stationary state
• libdlr: efficient imaginary time calculations using the discrete Lehmann representation
• A fast time domain solver for the equilibrium Dyson equation
• Floquet SYK wormholes
• Semiconductor electron-phonon equations: a rung above Boltzmann in the many-body ladder
• H-NESSi: the hierarchical non-equilibrium systems simulation package
• Stability and complexity of global iterative solvers for the Kadanoff-Baym equations

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