相关论文: Cheers: a linear-scaling KBE+GKBA code
The Green's function plays a crucial role when studying the nature of quantum many-body systems, especially strongly-correlated systems. Although the development of quantum computers in the near future may enable us to compute energy…
Within the non-equilibrium Green's function (NEGF) formalism, the Generalized Kadanoff-Baym Ansatz (GKBA) has stood out as a computationally cheap method to investigate the dynamics of interacting quantum systems driven out of equilibrium.…
Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between system and baths. At the same time,…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
An expression is derived for angle-resolved photocurrent from a semi-infinite correlated system. Within the sudden approximation, the photocurrent is proportional to the spectral function of a one-particle two-time retarded Green's function…
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the PBEsol (Perdew-Burke-Ernzerhof…
We present a quantum kinetic approach for the time-resolved description of many-body effects in photoionization processes in atoms. The method is based on the non-equilibrium Green functions formalism and solves the Keldysh/Kadanoff-Baym…
We consider the nonequilibrium quantum vibrations of a molecule clamped between two macroscopic leads in a current-carrying state at finite voltages. Our approach is based on the nonequilibrium Green function technique and the…
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…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
For a quantum system in a steady state with a constant current of heat or particles driven by a temperature or chemical potential difference between two reservoirs attached to the system, the fluctuation theorem for the current was…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
In this paper I discuss a formulation of relativistic few-particle scattering theory where the dynamical input is a collection of reflection-positive Euclidean covariant Green functions. This formulation of relativistic quantum mechanics…
Non-equilibrium Green's Function (NGF) method is a powerful tool for studying the evolution of quantum many-body systems. Different types of correlations can be systematically incorporated within the formalism. The time evolution of the…
The progression of scientific computing resources has enabled the numerical approximation of mathematical models describing complex physical phenomena. A significant portion of researcher time is typically dedicated to the development of…
Theoretical analyses of ultrafast spin dynamics commonly address and discuss simulated phenomena by means of observables, whereas in quantum information theory one often utilizes measures of quantum states. In this Paper we report on…
The studies of Dyson-Schwinger Equations (DSEs) provide us with insights into nonperturbative phenomenon of quantum field theory. However, DSEs are essentially an infinite set of coupled Green's functions, it's necessary to decouple parts…
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…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…