Related papers: The Generalized Kadanoff-Baym Ansatz with Initial …
The Kadanoff-Baym (KB) equations are solved numerically for infinite nuclear matter. In particular we calculate correlation energies and correlation times. Approximating the Green's functions in the KB collision kernel by the free Green's…
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…
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean…
The following issues are discussed inspired by the recent paper of Kadanoff (arXiv: 1403:6162): (a) Construction of a generalized one-particle Wigner distribution (GWD) function (analog of the classical distribution function) from which the…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
The main goal of this paper is to put on solid mathematical grounds the so-called Non-Equilibrium Green's Function (NEGF) transport formalism for open systems. In particular, we derive the Jauho-Meir-Wingreen formula for the time-dependent…
The intricate machinery of perturbative quantum field theory has largely been devoted to the 'dynamical' side of the theory: simple states are evolved in complicated ways. This article begins to address this lopsided treatment. Although it…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
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 give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodynamic consideration of a super-system (system plus baths)…
Understanding the dynamics of nonequilibrium quantum many-body systems is an important research topic in a wide range of fields across condensed matter physics, quantum optics, and high-energy physics. However, numerical studies of…
In this paper, we extend the method of Kadanoff-Baym equations for open quantum systems to arbitrary kinds of systems and heat baths, either fermionic or bosonic. This includes three spacial dimensions and different potentials for the…
Nonequilibrium Green's function methods allow for an intrinsically consistent description of the evolution of quantal many-body body systems, with inclusion of different types of correlations. In this paper, we focus on the practical…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
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…
F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essential progress on single-point functionals since our original…
The pair distribution function (PDF) is a key quantity for the analysis of correlation effects of a quantum system both in equilibrium and far from equilibrium. We derive an expression for the PDF in terms of the single-particle Green's…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
Quantum Gibbs state sampling algorithms generally suffer from either scaling exponentially with system size or requiring specific knowledge of spectral properties \textit{a priori}. Also, these algorithms require a large overhead of bath or…