NESSi: The Non-Equilibrium Systems Simulation package

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 $\mathcal{O}(N^{-7})$, 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.

86 pages, 15 figures

References in corpus (19)

• The GW method
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• Time-dependent density-matrix renormalization-group using adaptive effective Hilbert spaces
• Nonequilibrium dynamical mean-field theory and its applications
• Nonequilibrium dynamical mean-field calculations based on the non-crossing approximation and its generalizations
• Theory of light-enhanced phonon-mediated superconductivity
• Examining electron-boson coupling using time-resolved spectroscopy
• Successes and Failures of Kadanoff-Baym Dynamics in Hubbard Nanoclusters
• High-order commutator-free exponential time-propagation of driven quantum systems
• Time-propagation of the Kadanoff-Baym equations for inhomogeneous systems
• Nonequilibrium dynamics in the one-dimensional Fermi-Hubbard model: A comparison of the nonequilibrium Green functions approach and the density matrix renormalization group method
• Interaction quench in the Holstein model: Thermalization crossover from electron- to phonon-dominated relaxation
• Nonequilibrium dynamical mean-field theory based on weak-coupling perturbation expansions: Application to dynamical symmetry breaking in the Hubbard model
• Photo-induced gap closure in an excitonic insulator
• Effect of dynamical spectral weight redistribution on effective interactions in time-resolved spectroscopy
• Time-dependent many-body treatment of electron-boson dynamics: application to plasmon-accompanied photoemission
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Cited by in corpus (73)

• How Circular Dichroism in time- and angle-resolved photoemission can be used to spectroscopically detect transient topological states in graphene
• Multiscale space-time ansatz for correlation functions of quantum systems based on quantics tensor trains
• Low rank compression in the numerical solution of the nonequilibrium Dyson equation
• Comparing the generalized Kadanoff-Baym ansatz with the full Kadanoff-Baym equations for an excitonic insulator out of equilibrium
• Anomalous temperature dependence of high-harmonic generation in Mott insulators
• Photo-induced phase transition and associated time scales in the excitonic insulator Ta${}_2$NiSe${}_5$
• 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
• Time-linear quantum transport simulations with correlated nonequilibrium Green's functions
• Adaptive Numerical Solution of Kadanoff-Baym Equations
• Photo-induced nonequilibrium states in Mott insulators
• Unveiling the underlying interactions in Ta2NiSe5 from photo-induced lifetime change
• Memory truncated Kadanoff-Baym equations
• Doping and gap-size dependence of high-harmonic generation in graphene : Importance of consistent formulation of light-matter coupling
• A fast time domain solver for the equilibrium Dyson equation
• Electronic and fluctuation dynamics following a quench to the superconducting phase
• Nonequilibrium Two-Particle Self-Consistent Approach
• Picosecond volume expansion drives a later-time insulator-metal transition in a nano-textured Mott Insulator
• A photo-induced strange metal with electron and hole quasi-particles
• Interacting electrons and bosons in the doubly screened $G\tilde{W}$ approximation: A time-linear scaling method for first-principles simulations
• First-principles modelling for time-resolved ARPES under different pump-probe conditions
• Nonequilibrium diagrammatic many-body simulations with quantics tensor trains
• Excitations and spectra from equilibrium real-time Green's functions
• Accelerated gap collapse in a Slater antiferromagnet
• Nonthermal excitonic condensation near a spin-state transition
• Floquet theory and computational method for the optical absorption of laser-dressed solids
• Dynamical Freezing in Exactly Solvable Models of Driven Chaotic Quantum Dots
• Decomposing imaginary time Feynman diagrams using separable basis functions: Anderson impurity model strong coupling expansion
• Adaptive Time Stepping for the Two-Time Integro-Differential Kadanoff-Baym Equations
• Dynamical Mean Field Theory extension to the nonequilibrium Two-Particle Self-Consistent approach
• Non-equilibrium evolution of the optical conductivity of the weakly interacting Hubbard model: Drude response and $\pi$-ton type vertex corrections
• Dynamically Induced Exceptional Phases in Quenched Interacting Semimetals
• Photo-induced Ferromagnetic and Superconducting Orders in Multi-orbital Hubbard Models
• Dynamical mean-field approach to disordered interacting systems and applications to quantum transport problem
• Nonequilibrium RIXS study of an electron-phonon model
• Suppression of Heating by Multi-color Driving Protocols in Floquet Engineered Strongly Correlated Systems
• Floquet engineering of many-body states by the ponderomotive potential
• Nature of the photo-induced metallic state in monoclinic VO${}_2$
• Stochastic semiclassical theory for non-equilibrium electron-phonon coupled systems
• Chirped amplitude mode in photo-excited superconductors
• Memory-Efficient Nonequilibrium Green's Function Framework Built On Quantics Tensor Trains
• Collective modes and Raman response in Ta${}_2$NiSe${}_5$
• Photo-induced Dirac cone flattening in BaNiS${}_2$
• Local interpretation of time-resolved X-ray absorption in Mott insulators: Insights from nonequilibrium dynamical mean-field theory
• Laser-induced ultrafast insulator-metal transition in ${\text{BaBiO}}_3$
• Photo-induced insulator-metal transition in paramagnetic (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Towards numerically exact computation of conductivity in the thermodynamic limit of interacting lattice models
• Efficient Control of High Harmonic Generation in Carbon Nanotubes using the Aharonov-Bohm Effect
• Light-induced hidden odd-frequency order in a model for A${}_3$C${}_{60}$
• Thermalization of a Closed Sachdev-Ye-Kitaev System in the Thermodynamic Limit
• Floquet SYK wormholes
• Nonequilibrium Green's functions for functional connectivity in the brain
• Electron-magnon dynamics triggered by an ultrashort laser pulse: A real-time Dual $GW$ study
• Time-resolved photoemission and RIXS study of a site-selective Mott insulator
• Solving the Transient Dyson Equation with Quasilinear Complexity via Matrix Compression
• Role of phonon coupling in driving photo-excited Mott insulators towards a transient superconducting steady state
• Nonequilibrium DMFT approach to time-resolved Raman spectroscopy
• Quantum Thermalization via Travelling Waves
• Third-order strong-coupling impurity solver for real-frequency DMFT: Accurate spectral functions for antiferromagnetic and photo-doped states
• Thermoelectric energy conversion in molecular junctions out of equilibrium
• Photo-induced charge, spin, and orbital order in the two-orbital extended Hubbard model
• Disorder Enhanced Thermalization in Interacting Many-Particle System
• Terahertz harmonic generation across the Mott insulator-metal transition
• Nodal Spectral Functions Stabilized by Non-Hermitian Topology of Quasiparticles
• Hot wormholes and chaos dynamics in a two-coupled SYK model
• Theory of subcycle time-resolved photoemission: application to terahertz photodressing in graphene
• A causality-based divide-and-conquer algorithm for nonequilibrium Green's function calculations with quantics tensor trains
• Energy flow during relaxation in an electron-phonon system with multiple modes: A nonequilibrium Green's function study
• Interaction effects on electronic Floquet spectra: Excitonic effects
• Zandpack: A General Tool for Time-dependent Transport Simulation of Nanoelectronics
• Many-body correlations in Floquet steady-states: Frequency-resolved renormalization group of the driven Anderson impurity
• Universal quench dynamics of lattice $q$ fermion Yukawa Sachdev-Ye-Kitaev model
• Ultrafast metal-to-insulator switching in a strongly correlated system