We propose an approach that can accurately predict the heat conductivity of liquid water. On
the one hand, we develop an accurate machine-learned potential based on the …

Machine learning potentials enable molecular dynamics simulations to exceed the size and
time scales that can be accessed by first-principles methods like density functional theory …

As an application of atomistic simulation methods to heat capacities, path-integral molecular
dynamics has been used to calculate the constant-volume heat capacities of light and heavy …

The thermal conductivity of both supercooled and ambient-temperature water at atmospheric
pressure has been computed over the 140–270 K temperature range for three popular water …

We compute the thermal conductivity of water within linear response theory from equilibrium
molecular dynamics simulations, by adopting two different approaches. In one, the potential …

We investigate the impact of the treatment of electrostatic interactions on the heat conduction
of liquid water. With this purpose, we report a series of non-equilibrium molecular dynamics …

The application of a temperature gradient to an extended system generates an electromotive
force that induces an electric current in conductors and macroscopic polarization in …

Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK)
method, have been extensively used to compute the thermal conductivity of liquids …

Path integral molecular dynamics simulations have been carried out to evaluate heat
capacities of water in gas, liquid, and solid phases. For convergence, a 100-ps simulation …

The static dielectric constant ϵ 0 and its temperature dependence for liquid water is
investigated using neural network quantum molecular dynamics (NNQMD). We compute the …