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

In a high mobility two-dimensional electron system in Si, near the critical density, $n_c=0.32\times10^{11}$cm$^{-2}$, of the apparent metal-to-insulator transition, the conductivity displays a linear temperature ($T$) dependence around the…

An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…

A new method is proposed for the calculation of full density matrix and thermodynamic functions of a many-boson system. Explicit expressions are obtained in the pair correlations approximation for an arbitrary temperature. The theory is…

By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…

A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the…

Beyond a critical disorder, two-dimensional (2D) superconductors become insulating. In this Superconductor-Insulator Transition (SIT), the nature of the insulator is still controversial. Here, we present an extensive experimental study on…

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…

We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…

Using the functional-integral method we investigate the effective dynamics of a charged particle coupled to a set of two-level systems as a function of temperature and external electric field. The optical conductivity and the direct current…

In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…

Oxidization of a dilute Si(Ge) alloy is modeled using an original protocol based on molecular dynamics simulation and rules for the oxygen insertions. These rules, deduced from ab-initio calculations, favor the formation of SiO_2 against…

Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…

Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…

Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…

In this work we study the high pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parameterized from first-principles…

On the basis of an electronic model with separable attractive interaction, the precursors at high temperature and strong coupling of the d-wave superconducting state are investigated in the one-particle spectral function $A({\bf k},\omega)$…

The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The…

We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…

First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…

We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…