Related papers: Nonequilibrium Green's function theory for predict…
Biological machines like molecular motors and enzymes operate in dynamic cycles representable as stochastic flows on networks. Current stochastic dynamics describes such flows on fixed networks. Here, we develop a scalable approach to…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
We developed a microscopic approach to calculate the sample-to-sample fluctuations of transmission distribution in disordered conductors. This bridges between Green's function and random matrix theories of quantum transport. The results…
Many-body quantum systems in nonequilibrium remain one of the frontiers of many-body physics. While there has been significant advances in describing the short-time evolution of these systems using a variety of different numerical…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
We study non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice, in the steady-state and with interaction. The FD relations for the one- and…
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and…
In this work, analytical expressions for the Green function of a Luttinger liquid are derived with one and two mobile impurities (heavy particles) using a combination of bosonization and perturbative approaches. The calculations are done in…
There had been consensus on what the accurate ac quantum transport theory was until some recent works challenged the conventional wisdom. Basing on the non-equilibrium Green's function formalism for time-dependent quantum transport, we…
Non-equilibrium Green's function (NEGF) and quantum master equation (QME) are two main classes of approaches for electronic transport. We discuss various Floquet variances of these formalisms for transport properties of a quantum dot driven…
A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
Quantum cascade lasers can be modeled within a hierarchy of different approaches: Standard rate equations for the electron densities in the levels, semiclassical Boltzmann equation for the microscopic distribution functions, and quantum…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
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…
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…
We review recent progresses in the theoretical description of correlation and quantum fluctuation phenomena in charge transport through single molecules, quantum dots, and quantum wires. A variety of physical phenomena is addressed,…
We present the relation between the Floquet scattering matrix and the non-equilibrium Green's function formalisms to transport theory in noninteracting electronic systems in contact to reservoirs and driven by time-periodic fields. We…