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Kinetic equations governing time evolution of positions and momenta of atoms in extended systems are derived using quantum-classical ensembles within the Non-Equilibrium Statistical Operator Method (NESOM). Ions are treated classically,…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
We present a theory of molecular motors based on the Ehrenfest dynamics for the nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for the current-induced forces. Electron-electron interactions can be systematically…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
To facilitate effective, safe deployment in the real world, individual robots must reason about interactions with other agents, which often occur without explicit communication. Recent work has identified game theory, particularly the…
Within the non-equilibrium Green's function technique on the real time contour, the Phi-functional method of Baym is reviewed and generalized to arbitrary non-equilibrium many-particle systems. The scheme may be closed at any desired order…
We show that physics-based simulations can be seamlessly integrated with NeRF to generate high-quality elastodynamics of real-world objects. Unlike existing methods, we discretize nonlinear hyperelasticity in a meshless way, obviating the…
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
For a quantum many-body system, the direct population of states of double-excitation character is a clear indication that correlations importantly contribute to its nonequilibrium properties. We analyze such correlation-induced transitions…
The HIRFL-CSR external-target experiment (CEE) under construction is expected to provide novel opportunities to the studies of the thermodynamic properties, namely the equation of state of nuclear matter (nEOS) with heavy ion collisions at…
Real-time Green's function simulations of molecular junctions (open quantum systems) are typically performed by solving the Kadanoff-Baym equations (KBE). The KBE, however, impose a serious limitation on the maximum propagation time due to…
Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
In this contribution, we discuss the finite-element discrete variable representation (FE-DVR) of the nonequilibrium Green's function and its implications on the description of strongly inhomogeneous quantum systems. In detail, we show that…
In this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC)…
The existence and uniqueness of a steady state for nonequilibrium systems (NESS) is a fundamental subject and a main theme of research in statistical mechanics for decades. For Gaussian systems, such as a chain of harmonic oscillators…
We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…
A generalized Landauer formula, derived with the methods due to Keldysh, and Baym and Kadanoff, is gaining widespread use in the modeling of transport in a large number of different mesoscopic systems. We review some of the recent…
We develop nonequilibribrium Green's function based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…