Related papers: Structure and dynamics of Rh surfaces
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
In this paper we use molecular dynamics (MD) to answer a classical question: how does the surface tension on a liquid/gas interface appear? After defining surface tension from the first principles and performing several consistency checks,…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
The temperature dependence of the symmetry energy and the symmetry free energy coefficients of atomic nuclei is investigated in a finite temperature Thomas-Fermi framework employing the subtraction procedure. A substantial decrement in the…
Dynamic surface effects in the isoscalar dipole modes of heavy nuclei are studied within a semiclassical model based on the solution of the Vlasov kinetic equation for finite Fermi systems with a moving surface. In order to clarify the role…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
In this manuscript, we provide a general theory for how surface phonons couple to molecular adsorbates. Our theory maps the extended dynamics of a surface's atomic vibrational motions to a generalized Langevin equation, and by doing so…
The boundary integral equation method ascertains explicit relations between localized surface phonon and plasmon polariton resonances and the eigenvalues of its associated electrostatic operator. We show that group-theoretical analysis of…
The mechanical responses of dense packings of soft athermal spheres under a finite-rate shear are studied by means of molecular dynamics simulations. We investigate the volume fraction and shear rate dependence of the fluctuations in the…
The planar surface tension of coexisting liquid and vapor phases of a fluid of Lennard-Jones atoms is studied as a function of the range of the potential using both Monte Carlo simulations and Density Functional Theory. The interaction…
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…
We develop a systematic field theoretic description for the roughness correction to the Casimir free energy of parallel plates. Roughness is modeled by specifying a generating functional for correlation functions of the height profile, the…
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study,…
The process of relaxation of a system of particles interacting with long-range forces is relevant to many areas of Physics. For obvious reasons, in Stellar Dynamics much attention has been paid to the case of 1/r^2 force law. However,…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
In this theoretical study, we have derived a simplified analytical expression for the binding energy per nucleon as a function of density and isospin asymmetry within the relativistic mean-field model. We have generated a new…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…