Related papers: Heat conductivity from energy-density fluctuations
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…
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 give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theory. This expression can be used to estimate the heat…
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics…
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…
In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent to Green-Kubo relation and it does not require a derivation of an analytical form for the heat current.…
We consider energy (heat) transport in quantum systems, and establish a relationship between energy spread and energy current-current correlation function. The energy current-current correlation is related to thermal conductivity by the…
Near field radiative heat transfer and dynamic Casimir forces are just two instances of topics of technological and fundamental interest studied via the formalism of fluctuational electrodynamics. From the perspective of experiment and…
We obtain an exact Green-Kubo type linear response result for the heat current in an open system. The result is derived for classical Hamiltonian systems coupled to heat baths. Both lattice models and fluid systems are studied and several…
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…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
We study the transport properties of a large class of locally confined Hamiltonian systems, in which neighboring particles interact through hard core elastic collisions. When these collisions become rare and the systems large, we derive a…
Green-Kubo and Einstein expressions for the transport coefficients of a fluid in a nonequilibrium steady state can be derived using the Fluctuation Theorem and by assuming the probability distribution of the time-averaged dissipative flux…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
Thermal transport coefficients are independent of the specific microscopic expression for the energy density and current from which they can be derived through the Green-Kubo formula. We discuss this independence in terms of a kind of gauge…
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and carefully converged statistics. Machine-learning potentials can…
Heat fluctuations are studied in a dissipative system with both mechanical and stochastic components for a simple model: a Brownian particle dragged through water by a moving potential. An extended stationary state fluctuation theorem is…
Heat fluctuations over a time \tau in a non-equilibrium stationary state and in a transient state are studied for a simple system with deterministic and stochastic components: a Brownian particle dragged through a fluid by a harmonic…
Nonequilibrium statistical mechanics close to equilibrium is a physically satisfactory theory centered on the linear response formula of Green-Kubo. This formula results from a formal first order perturbation calculation without rigorous…