相关论文: Heat flux for semi-local machine-learning potentia…
Thermal conductivity is a fundamental material property that plays a crucial role in understanding the dynamics and evolution of planetary interiors. Despite its importance, the thermal conductivity of seifertite and pyrite-type SiO$_2$…
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…
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…
We investigate how the normal energy transport is realized in one-dimensional quantum systems using a quantum spin system. The direct investigation of local energy distribution under thermal gradient is made using the quantum master…
In this study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice thermal conductivity using the homogeneous non-equilibrium…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
In this study we have derived an exact framework for the calculation of the heat flux and its spectral decomposition in Molecular Dynamics (MD) for arbitrary many-body potentials. This work addresses several lacks and limitations of…
Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e. with energy…
Machine-learning potentials provide computationally efficient and accurate approximations of the Born-Oppenheimer potential energy surface. This potential determines many materials properties and simulation techniques usually require its…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
We show how using a special relativistic kinetic equation with a BGK- like collision operator the ensuing expression for the heat flux can be casted in the form required by Classical Irreversible Thermodynamics. Indeed, it is linearly…
In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formula. We compare two different schemes for force evaluation, a…
Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate…
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 introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging…
We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
Transport coefficients, such as the diffusion coefficient and shear viscosity, are important material properties that are calculated in computer simulations. In this study, the criterion for the best estimation of viscosity, as an example…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
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.…