Related papers: NESSi 2.0: The Non-Equilibrium Systems Simulation …
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
In recent years, due to a higher demand for portable devices, which provide restricted amounts of processing capacity and battery power, the need for energy and time efficient hard- and software solutions has increased. Preliminary…
For open systems described by the quantum Markovian master equation, we study a possible extension of the Clausius equality to quasistatic operations between nonequilibrium steady states (NESSs). We investigate the excess heat divided by…
We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion…
Computational difficulties aside, nonequilibrium Green's functions appear ideally suited for investigating the dynamics of central nuclear reactions. Many particles actively participate in those reactions. At the two energy extremes for the…
We provide a systematic approach to compute different kinds of non-equilibrium Green's functions for open quantum systems which are essentially two-point correlation functions in time. We reveal that the definition of Green's functions…
In these four lectures I describe basic ideas and methods applicable to both classical and quantum systems displaying slow relaxation and non-equilibrium dynamics. The first half of these notes considers classical systems, and the second…
The Non-Equilibrium Green Function (NEGF) method was established in the 1960's through the classic work of Schwinger, Kadanoff, Baym, Keldysh and others using many-body perturbation theory (MBPT) and the diagrammatic theory for…
We present a data-driven approach to efficiently approximate nonlinear transient dynamics in solid-state systems. Our proposed machine-learning model combines a dimensionality reduction stage with a nonlinear vector autoregression scheme.…
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the many-body wave function, (ii) compressed representations of…
Quantum fluctuation relations provide a microscopic formulation of thermodynamics beyond equilibrium, but experimentally accessing many-body quantum work statistics remains an outstanding challenge. The quantum piston constitutes a…
Nonlinear conservation laws govern a broad class of important physical systems in science and industry and are central to scientific machine learning (SciML). Large general-purpose models offer speed, but replacing the numerical and…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
Quasi-dynamic energy flow calculation is an indispensable tool for the heat and electricity integrated energy system (HE-IES) analysis. One solves the nonlinear partial differential algebraic equations to obtain thermal, hydraulic and…
The quench dynamics of glassy systems are challenging. Due to aging, the system never reaches a stationary state but instead evolves on emergent scales that grow with its age. This slow evolution complicates field-theoretic descriptions, as…
We study nonequilibrium steady states (NESSs) in the weakly-coupled XXZ model in contact with two heat baths at different temperatures. We show that the density matrix can be represented using only projection operators specified by the…