相关论文: The Static, Dynamic and Electronic Properties of L…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV.…
The microscopic dynamics in liquid gallium (l-Ga) at melting (T=315 K) has been studied by inelastic x-ray scattering. We demonstrate the existence of collective acoustic-like modes up to wave-vectors above one half of the first maximum of…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The electronic energy is computed using density-functional…
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
We report the results of ab initio molecular dynamics simulations of liquid Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the one component plasma (OCP) via the Green-Kubo formalism over a broad range of Coulomb coupling strength, $0.1\le\Gamma\le180$. These…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
Elemental gallium can exist in several phases under ambient conditions. The stable $\alpha$ phase has a superconducting transition temperature, $T_c$, of 0.9~K. By contrast, the $T_c$ of the metastable $\beta$ phase is around 6~K. To…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
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 report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…