相关论文: The GaAs Equilibrium Crystal Shape from First-Prin…

We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…

The energy spectrum of primary cosmic rays with ultra high energies based on the Yakutsk EAS Array data is presented. For the largest events values of S600 and axis coordinates have been obtained using revised lateral distribution function.…

The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…

The variation of energies associated with soft matter interfaces where surface inhomogeneities are present. These energies include the total bending and splay energy, the variable surface tension energy, a coupling energy between the total…

We introduce new results about the shape derivatives of scalar- and vector-valued functions, extending the results from (Dogan-Nochetto 2012) to more general surface energies. They consider surface energies defined as integrals over…

There is a very natural map from the configuration space of n distinct points in Euclidean 3-space into the flag manifold U(n)/U(1)^n, which is compatible with the action of the symmetric group. The map is well-defined for all…

We investigate the atomic and electronic structure of a single layer of pentacene on the Au(111) surface using density functional theory. To find the candidate structures we strain match the pentacene crystal geometry with the Au(111)…

Binding energy of symmetric nuclear matter can be accessed straightforwardly with the textbook mass-formula and a sample of nuclear masses. We show that, with a minimally modified formula (along the lines of the droplet model), the symmetry…

We present first experimental data on the high energy behavior of helium atoms quantum reflecting from the nanoscopically disordered surface of a quartz crystal. The use of the light, stable and inert He atom not only opens the unique…

Calculations of the potential energy surface for tracer Ga and In adatoms above three GaAs (111)A surface reconstructions are presented in order to understand the growth conditions required to form axial heterostructures in GaAs/InGaAs…

We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp…

We investigate the equilibrium properties of bcc-liquid interfaces modeled with a continuum phase-field crystal (PFC) approach [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)]. A multiscale analysis of the PFC model is carried out…

A numerical solution of Einstein field equations for a spherical symmetric and stationary system of identical and auto-gravitating particles in phase transition is presented. The fluid possess a perfect fluid energy momentum tensor, and the…

We have investigated the potential energy surface for neutral and charged alanine and glycine chains consisting of up to 6 amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran…

We comment on the article by Fujimoto (1997 J. Phys. A: Math. Gen., Vol. 30, 3779), where the exact equilibrium crystal shape (ECS) in the critical Q-state Potts model on the square lattice was calculated, and its equivalence with ECS in…

We consider the capillary-gravity water wave equation in two dimensions. We assume that the fluid is inviscid, incompressible, irrotational and the air density is zero. We construct an energy functional and prove a local wellposedness…

The asymptotic form of the energy density for a gas of particles surrounding a sphere of mass $M$ and radius $R$ is studied using Einstein's equations. It is shown that if the pressure of the gas $p$ varies linearly with the energy density…

In this paper, we propose a general form of the equation of state (EoS) which is the function of the fractional dark energy density $\Omega_{d}$. At least, five related models, the cosmological constant model, the holographic dark energy…

An energy for first-order structured deformations in the context of periodic homogenization is obtained. This energy, defined in principle by relaxation of an initial energy of integral type featuring contributions of bulk and interfacial…

Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…