相关论文: Temperature dependent surface relaxation for Al(11…

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…

The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…

Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…

The free-free opacity in dense systems is a property that both tests our fundamental understanding of correlated many-body systems, and is needed to understand the radiative properties of high energy-density plasmas. Despite its importance,…

The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…

The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…

We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new functional to provide forces for finite-temperature molecular…

The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of…

Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…

Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations…

In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…

In this work we present a molecular dynamics simulation of a FFM experiment. The tip-sample interaction is studied by varying the normal force in the tip and the temperature of the surface. The friction force, cA, at zero load and the…

We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the…

We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…

For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…

The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…

The peculiarities of thermal expansion of $bcc$ and $fcc$ zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic…

The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…

The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…