相关论文: Achieving the Ultimate Scaling Limit for Nonequili…

We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green functions (NEGF). The energy of…

We study the temporal evolution of quantum mechanical fermionic particles exhibiting one bound state within a one-dimensional attractive square-well potential in a heat bath of bosonic particles. For this open quantum system we formulate…

In the framework of the quantum theory of many-particle systems, we study the compatibility of approximated Non-Equilibrium Green Functions (NEGFs) and of approximated solutions of the Dyson equation with a modified continuity equation of…

We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…

We apply a computationally efficient approach to study the time- and energy-resolved spectral properties of a two-site Hubbard model using the nonequilibrium Green's function formalism. By employing the iterative generalized Kadanoff-Baym…

The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…

We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in…

We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic energy density functionals (KEDFs). Such…

Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Nonlocal (NL) KEDFs have significantly extended OFDFT's…

Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…

Nonequilibrium dynamics of an N-fold spin-degenerate ultracold Fermi gas is described in terms of beyond-mean-field Kadanoff-Baym equations for correlation functions. Using a nonperturbative expansion in powers of 1/N, the equations are…

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 apply the non-equilibrium Green function (NEGF) method to microscopically evaluate fission cross sections for the neutron induced $^{235}$U$(n,f)$ reaction. While the model space was restricted only to seniority zero configurations in…

In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with…

In this article, we present a concise and self-contained introduction to nonequilibrium statistical mechanics with quantum field theory by considering an ensemble of interacting identical bosons or fermions as an example. Readers are…

Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…

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…

We explore, both analytically and numerically, the quantum dynamics of a many-body free-fermion system subjected to local density measurements. We begin by extending the mapping to the nonlinear sigma-model (NLSM) field theory for the case…

In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…

Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…