相关论文: The Ab-Initio Simulation of the Liquid Ga-Se Syste…

The physics of the attractive one-dimensional Bose gas (Lieb-Liniger model) is investigated with techniques based on the integrability of the system. Combining a knowledge of particle quasi-momenta to exponential precision in the system…

We propose empirical formulae of the electrical conductivity sigma and thermal conductivity for elemental metals such as Na, Cu or Fe at room temperature ranges. Assuming the relaxation time is given by the Planck constant divided by pai…

We explore both experimental and theoretical aspects of the superconducting properties in the distinctive layered caged compound, Ba$_{3}$Ir$_{4}$Ge$_{16}$. Our approach integrates muon spin rotation and relaxation ($\mu$SR) measurements…

The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…

Gallium selenide (GaSe) is a novel two-dimensional material, which belongs to the layered III-VIA semiconductors family and attracted interest recently as it displays single-photon emitters at room temperature and strong optical…

An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…

In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory computing. In this field, Ge-based compounds have been proposed as…

We study the low-temperature low-frequency conductivity sigma of an interacting one dimensional electron system in the presence of a periodic potential. The conductivity is strongly influenced by conservation laws, which, we argue, need be…

We report on the thermal and electrical conductivities of two liquid silicon-oxygen-iron mixtures (Fe$_{0.82}$Si$_{0.10}$O$_{0.08}$ and Fe$_{0.79}$Si$_{0.08}$O$_{0.13}$), representative of the composition of the Earth's outer core at the…

Motivated by recent optical measurements on a number of strongly correlated electron systems, we revisit the dependence of the conductivity of a Fermi liquid, \sigma(\Omega,T), on the frequency \Omega and temperature T. Using the Kubo…

To simulate CO$_{2,g}$-water flow in tank experiments, subject to viscous, gravitational and capillary forces as well as the dissolution of this gas (CO$_{2,aq}$), we constructed a simple pseudo black-oil model. Simple PVT correlations were…

The expressions for average densities of currents and charges induced by a weak electromagnetic field in spatially inhomogeneous systems are obtained. The case of finite temperatures is considered. It is shown that average values are…

Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…

We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…

Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…

Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…

A new non-Fermi-liquid state of quasi-one-dimensional conductors is suggested in which electronic system exists in a form of collection of bounded Luttinger liquids stabilized by impurities. This state is shown to be stable towards…

We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…

The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…