相关论文: Nuclear quantum effects in thermal conductivity fr…

Improving the heat transfer coefficient is crucial across various energy utilization processes for maintaining device safety and stability with high energy efficiency. However, in scenarios with limited heat capacity flow rates, increasing…

The longitudinal current density induced by the inhomogeneous electric field in the hot magnetized quark-gluon plasma has been investigated and utilized in obtaining the conductivity of the medium. The analysis has been done in the regime…

Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…

This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…

We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…

Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…

The dynamical description of correlated nuclear motion is based on a set of coupled equations of motion for the one-body density matrix $\rho (11';t)$ and the two-body correlation function $c_2(12,1'2';t)$, which is obtained from the…

Thermal transport through a Coulomb-blockade quantum dot (QD) coupled to two metallic leads is studied using five different approaches to the master equation in which sequential and coutuneling terms are taken into account. In the presence…

We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction…

The rapidly developing quantum technologies and thermodynamics have put forward a requirement to precisely control and measure the temperature of microscopic matter at the quantum level. Many quantum thermometry schemes have been proposed.…

Equilibrium molecular dynamics (EMD) simulations along with the Green-Kubo formula have been widely used to calculate lattice thermal conductivities. Previous studies, however, focused primarily on the calculated thermal conductivities,…

Temperature estimation, known as thermometry, is a critical sensing task for physical systems operating in the quantum regime. Indeed, thermal fluctuations can significantly degrade quantum coherence. Therefore, accurately determining the…

The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…

The Coulomb log (log {\Lambda}) approximation is widely used to approximate electron transport coefficients in dense plasmas. It is a classical approximation to the momentum transport cross section. The accuracy of this approximation for…

At very low temperatures, the tunnelling theory for amorphous solids predicts a thermal conductivity $\kappa\propto T^p$, with $p = 2$. We have studied the effect of the Nuclear Quadrupole moment on the thermal conductivity of glasses at…

We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…

The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical conductivity, particularly for warm dense mater. For applying the KG formula, all KS eigenstates and…

The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions.…

We propose to use l_0/(l_0+L) for the energy transmission covering both ballistic and diffusive regimes, where l_0 is mean free path and L is system length. This formula is applied to heat conduction in carbon nanotubes (CNTs). Calculations…

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 neuroevolution-potential approach that can achieve quantum-mechanical…