相关论文: Heat flux for semi-local machine-learning potentia…

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…

We show that vertex corrections to the quasi-harmonic Green-Kubo theory of heat transport in insulators naturally lead to a generalisation of the expression for the conductivity that could be derived from the linearized Boltzmann equation,…

The simulation of heat flow through heterogeneous material is important for the design of structural and electronic components. Classical analytical solutions to the heat equation PDE are not known for many such domains, even those having…

In this letter, we present a novel Gaussian Process Learning-based Probabilistic Optimal Power Flow (GP-POPF) for solving POPF under renewable and load uncertainties of arbitrary distribution. The proposed method relies on a non-parametric…

Existing algorithms with iterations as the principle for 3D inverse heat conduction problems (IHCPs) are usually time-consuming. With the recent advancements in deep learning techniques, it is possible to apply the neural network to compute…

GeoChemFoam is an open-source OpenFOAM-based numerical modelling toolbox that includes a range of custom packages to solve complex flow processes including multiphase transport with interface transfer, single-phase flow in multiscale porous…

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…

Quark-Gluon plasmas produced in relativistic heavy-ion collisions quickly expand and cool, entering a phase consisting of multiple interacting hadronic resonances just below the QCD deconfinement temperature, $T\sim 155$ MeV. Numerical…

The HyChem approach has recently been proposed for modeling high-temperature combustion of real, multi-component fuels. The approach combines lumped reaction steps for fuel thermal and oxidative pyrolysis with detailed chemistry for the…

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…

We propose a numerical approach for solving conjugate heat transfer problems using the finite volume method. This approach combines a semi-implicit scheme for fluid flow, governed by the incompressible Navier-Stokes equations, with an…

In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the Green-Kubo linear response or the Wigner-transport equation,…

In this work I revisit the notion of gauge invariance in thermal transport and show, in the simplest and most general possibile terms, why heat conductivity is unaffected by the specific choice of energy density. I provide the minimal and…

Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…

First-principles molecular dynamics simulations of heat transport in systems with large-scale structural features are challenging due to their high computational cost. Here, using polycrystalline graphene as a case study, we demonstrate the…

A thermal simulation methodology derived from the proper orthogonal decomposition (POD) and the Galerkin projection (GP), hereafter referred to as PODTherm-GP, is evaluated in terms of its efficiency and accuracy in a multi-core CPU. The GP…

We introduce a quasiclassical Green function approach describing the unitary yet irreversible dynamics of quantum systems effectively acting as their own environment. Combining a variety of concepts of quantum many-body theory, notably the…

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…

This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine…

Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…