相关论文: Comparison between classical potentials and ab ini…
The new compactification of moduli scheme of Gieseker-stable vector bundles with the given Hilbert polynomial on a smooth projective polarized surface (S;H), over the field k = \bar k of zero characteristic, is constructed in previous…
The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation…
An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant…
The intrinsic stacking-fault energies and free energies for Ag, Cu, and Ni are derived from molecular-dynamics simulations using the empirical tight-binding potentials of Cleri and Rosato [Phys. Rev. B 48, 22 (1993)]. While the results show…
The transient response of model hard sphere glasses is examined during the application of steady rate start-up shear using Brownian Dynamics (BD) simulations, experimental rheology and confocal microscopy. With increasing strain the glass…
Power iteration has been generalized to solve many interesting problems in machine learning and statistics. Despite its striking success, theoretical understanding of when and how such an algorithm enjoys good convergence property is…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
We prove explicit semiclassical resolvent estimates for an integrable potential on the real line. The proof is a comparatively easy case of the spherical energies method, which has been used to prove similar theorems in higher dimensions…
We obtain three new solvable, real, shape invariant potentials starting from the harmonic oscillator, P\"oschl-Teller I and P\"oschl-Teller II potentials on the half-axis and extending their domain to the full line, while taking special…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…
This paper is devoted to a rigorous mathematical foundation for the convergence properties of the strain-smoothed element (SSE) method. The SSE method has demonstrated improved convergence behaviors compared to other strain smoothing…
We propose a numerical method for evaluating eigenvalues and eigenfunctions of Schr\"odinger operators with general confining potentials. The method is selective in the sense that only the eigenvalue closest to a chosen input energy is…
The scattering amplitude for the recently discovered exactly solvable shape invariant potential, which is isospectral to the generalized P\"oschl-Taylor potential, is calculated explicitly by considering the asymptotic behavior of the…
The present study of small molecules containing silicon has been motivated by (a) the considerable interest being shown currently in the kinetics and reactivity of such molecules, and (b) the biotechnological potential of silicon-derivate…
A line of hard spheres confined by a transverse harmonic potential, with hard walls at its ends, exhibits a variety of buckled structures as it is compressed longitudinally. Here we show that these may be conveniently observed in a rotating…
Recently, it has been shown that the generalized symmetric Woods-Saxon potential energy, in which surface interaction terms are taken into account, describes the physical processes better than the standard form. Therefore in this study, we…
We investigate the increasing stability of the inverse Schr\"{o}dinger potential problem with integer power type nonlinearities at a large wavenumber. By considering the first order linearized system with respect to the unknown potential…
We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…
Crystalline bilayers of charged colloidal suspensions which are confined between two parallel plates and sheared via a relative motion of the two plates are studied by extensive Brownian dynamics computer simulations. The charge-stabilized…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…