相关论文: Heat flux for semi-local machine-learning potentia…
We present a general microscopic first-principles method to study the Coulomb-interaction-mediated heat transfer in the near field. Using the nonequilibrium Green's function formalism, we derive Caroli formulas for heat transfers between…
The Green-Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with results obtained from the quadratic component of the heat current and from the commonly used Peierls heat…
We present a general and convenient first principle method to study near-field radiative heat transfer. We show that the Landauer-like expression of heat flux can be expressed in terms of a frequency and wave-vector dependent macroscopic…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
Real-time Green's function simulations of molecular junctions (open quantum systems) are typically performed by solving the Kadanoff-Baym equations (KBE). The KBE, however, impose a serious limitation on the maximum propagation time due to…
The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…
The use of machine learning to represent subgrid-scale (SGS) dynamics is now well established in weather forecasting and climate modelling. Recent advances have demonstrated that SGS models trained via ``online'' end-to-end learning --…
Accurate modeling of heat flux in inertial confinement fusion plasmas requires closures that remain predictive far from local equilibrium and across disparate spatial and temporal resolutions. We develop a resolution-independent…
In this paper we show how using a relativistic kinetic equation the ensuing expression for the heat flux can be casted in the form required by Classical Irreversible Thermodynamics. Indeed, it is linearly related to the temperature and…
Currents through quantum systems may probe non-analyticities in quantum-critical many-body ground states. For a large class of dissipative quantum critical systems we show that it is possible to obtain the reduced system dynamics in the…
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…
Precise and reliable climate projections are required for climate adaptation and mitigation, but Earth system models still exhibit great uncertainties. Several approaches have been developed to reduce the spread of climate projections and…
When the variations of surface temperature are measured both spatially and temporally, analytical expressions that correctly account for multi-dimensional transient conduction can be applied. To enhance the accessibility of these accurate…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
In this review, we survey the current progress in computing transport properties in semimetals which harbour non-Fermi liquid phases. We first discuss the widely-used Kubo formalism, which can be applied to the effective theory describing…
Explicit expressions for the heat and momentum fluxes are given for a low-density multicomponent mixture in a steady state with temperature and velocity gradients. The results are obtained from a formally exact solution of the Gross-Krook…
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…
We revisit a theory of heat transport in the light of a gauge theory of gravity and find the proper heat current with a corresponding gauge field, which yields the natural definitions of the heat magnetization and the Kubo-formula…
In the present paper we perfomrm molecular dynamics simulation of liquid carbon with a machine-learning potential GAP-20. We show that within the framework of this model carbon demonstrates a relatively low critical temperature, which can…
We performed event-driven simulations of a two-dimensional granular gas between two vibrating walls and directly measured the local heat flux and energy dissipation rate in the stationary state. Describing the local heat flux as a function…