相关论文: The GaAs Equilibrium Crystal Shape from First-Prin…
Self-organization on crystal surface is studied as a two dimensional spinodal decomposition in presence of a surface stress. The elastic Green function is calculated for a $(001)$ cubic crystal surface taking into account the crystal…
GEMS is an IRAM 30m Large Program whose aim is determining the elemental depletions and the ionization fraction in a set of prototypical star-forming regions. This paper presents the first results from the prototypical dark cloud TMC 1.…
[Abridged] We present a detailed study of the physical properties of the molecular gas in a sample of 18 molecular gas-rich early-type galaxies (ETGs) from the ATLAS$ 3D sample. Our goal is to better understand the star formation processes…
The three-phase contact line of a droplet on a smooth surface can be characterized by the Young-Dupr\'e equation. It relates the interfacial energies with the macroscopic contact angle $\theta_e$. On the mesoscale, wettability is modeled by…
The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total…
Surface energy is a fundamental property of materials and is particularly important in describing nanomaterials where atoms or molecules at the surface constitute a large fraction of the material. Traditionally, surface energy is considered…
We study a three-dimensional incompressible viscous fluid in a horizontally periodic domain with finite depth whose free boundary is the graph of a function. The fluid is subject to gravity and generalized forces arising from a surface…
We consider a thin elastic sheet in the shape of a disk whose reference metric is that of a singular cone. I.e., the reference metric is flat away from the center and has a defect there. We define a geometrically fully nonlinear free…
Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…
The effective potential formalism is applied to glass forming liquids, choosing a coupling potential such that the "order parameter", conjugated to the coupling strength, is the mean square displacement of the particles from their position…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
Within the framework of the local-equilibrium approach, the equilibrium and nonequilibrium properties relevant to the hydrodynamics of the perfect hard-sphere crystal are obtained with molecular dynamics simulations using the Helfand…
We derive the equations of celestial mechanics governing the variations of the orbital elements under a stochastic perturbation generalizing the classical Gauss equations. Explicit formulas are given for the semi-major axis, the…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
We simulate numerically the surface flow of a gas-supplying companion star in a semi-detached binary system. Calculations are carried out for a region including only the mass-losing star, thus not the mass accreting star. The equation of…
We investigate the universal property of curvatures in surface models which display a flat phase and a rough phase whose criticality is described by the Gaussian model. Earlier we derived a relation between the Hessian of the free energy…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
We establish partial H\"older continuity of the gradient for equilibrium configurations of vectorial multidimensional variational problems, involving bulk and surface energies. The bulk energy densities are uniformly strictly quasiconvex…