相关论文: The GaAs Equilibrium Crystal Shape from First-Prin…
We have considered a model of a small finite system with internal particles and surface degrees of freedom. All the main statistical distributions were explicitly obtained, on a pre thermodynamic limit basis. The concept of temperature or…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We study the stability of closed, not necessarily smooth, equilibrium surfaces of an anisotropic surface energy for which the Wulff shape is not necessarily smooth. We show that if the Cahn Hoffman field can be extended continuously to the…
Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3x3, 5x5,…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
We suggest a particular procedure of derivation of the beta-stability line and isotopic symmetry energy. The behavior of the symmetry energy coefficient $b(A,N-Z)$ is analyzed. We redefine the surface tension coefficient and the surface…
The potential energy landscape, PEL, theory stands as one of the most successful frameworks for understanding supercooled liquids and glassy systems. A central element of this theory is the configurational entropy, Sc, which is…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…
The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
Arrival directions of particles were analyzed according to the arrays of extensive air showers (EAS) data. A new method of sources search and anisotropy of arrival directions particles is suggested. There was found the particles flux of…
Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. Here, spherically symmetric Kohn-Sham-like equations are…
A continuum theory is employed to numerically study the equilibrium orientation and defect structures of a circular cylindrical particle with flat ends under a homeotropic anchoring condition in a uniform nematic medium. Different aspect…
It is shown that the peak structure observed in angle-resolved photoelectron spectra of metallic deposits can only be unambiguously associated to single electronic states if the deposit has a two dimensional character (finite along one…
We consider a relaxed notion of energy of non-parametric codimension one surfaces that takes account of area, mean curvature, and Gauss curvature. It is given by the best value obtained by approximation with inscribed polyhedral surfaces.…
We connect the theories of the deformation of elastic surfaces and phase surfaces arising in the description of almost periodic patterns. In particular, we show parallels between asymptotic expansions for the energy of elastic surfaces in…
We consider the atomistic origin and the main mechanisms determining the energy of a liquid interface after relaxation. A simple theory is constructed for the monatomic densely packed liquids that allows calculation of the surface tension…