相关论文: Green-Kubo formula for heat conduction in open sys…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
We consider a situation where an $N$-level system (NLS) is coupled successively to two heat baths with different temperatures without being necessarily thermalized and approaches a steady state. For this situation we apply a general…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
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…
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…
We obtain an analytical expression for the heat current between two overdamped quantum oscillators interacting with local thermal baths at different temperatures. The total heat current is split into classical and quantum contributions. We…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
We study heat transport for solids in the presence of arbitrary time-dependent force. Using nonequilibrium Green's function (NEGF) approach we present an exact analytical expression of current for the linear system. We found that the heat…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
The Kubo formula describes a current as a response to an external field. In the case of heat conduction there is no such external field. We analyze why and to what extend it is nevertheless justified to describe heat conduction in modular…
We show that two commonly used definitions for the heat current give different results--through the Kubo formula--for the heat conductivity of oscillator chains. The difference exists for finite chains, and is expected to be important more…
We present a scattering approach for the study of the transport and thermodynamics of quantum systems strongly coupled to their thermal environment(s). This formalism recovers the standard non-equilibrium Green's function expressions for…
We have numerically studied heat conduction in a few one-dimensional momentum-conserving lattices with asymmetric interparticle interactions by the nonequilibrium heat bath method, the equilibrium Green-Kubo method, and the heat current…
We rederive the Green-Kubo relation establishing a connection between the near- and far-field heat transfer between two objects out of equilibrium to the equilibrium fluctuations of these objects in an arbitrary environment. Employing the…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
We investigate heat transport in a spin-1/2 Heisenberg chain, coupled locally to independent thermal baths of different temperature. The analysis is carried out within the framework of the theory of open systems by means of appropriate…
We discuss a relativistic model for heat conduction, building on a convective variational approach to multi-fluid systems where the entropy is treated as a distinct dynamical entity. We demonstrate how this approach leads to a relativistic…
Thermodynamics entails a set of mathematical conditions on quantum Markovian dynamics. In particular, strict energy conservation between the system and environment implies that the dissipative dynamical map commutes with the unitary system…
Explicit expressions for the transport coefficients of a recently introduced stochastic model for simulating fluctuating fluid dynamics are derived in three dimensions by means of Green-Kubo relations and simple kinetic arguments. The…
We provide an explicit method for solving general markovian master equations for quadratic bosonic Hamiltonians with linear bath operators. As an example we consider a one-dimensional quantum harmonic oscillator chain coupled to thermal…