Electrostatics in periodic slab geometries. II

A novel method for calculating electrostatic interactions in 2D periodic slab geometries

Convection in Slab and Spheroidal Geometries

Three-dimensional numerical simulations of compressible turbulent thermally driven convection, in both slab and spheroidal geometries, are reviewed and analyzed in terms of velocity spectra and mixing length theory. The same ideal gas model is used in both geometries, and resulting ows are compared. The Piecewise-Parabolic Method (PPM), with either thermal conductivity or photospheric boundary ...

Boundary-controlled barostats for slab geometries in molecular dynamics simulations.

Molecular dynamics simulation barostat schemes are derived for achieving a given normal pressure for a thin liquid or solid layer confined between two parallel walls. This work builds on the boundary-controlled barostat scheme of Lupkowski and van Swol [J. Chem. Phys. 93, 737 (1990)]. Two classes of barostat are explored, one in which the external load is applied to a virtual regular lattice to...

Periodic Slab LAPW Computations for Ferroelectric BaTiO3

Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO3 to understand the effects of surfaces on ferroelectric BaTiO3. The (111) slab is found to be much less stable than the (001) slab. The average surface energies are respectively 3700 erg/cm and 1600 erg/cm. The depolarization field is sufficiently large in the ideal unrelaxated slab to ...

Resonant transmission near nonrobust periodic slab modes.

We present a precise theoretical explanation and prediction of certain resonant peaks and dips in the electromagnetic transmission coefficient of periodically structured slabs in the presence of nonrobust guided slab modes. We also derive the leading asymptotic behavior of the related phenomenon of resonant enhancement near the guided mode. The theory applies to structures in which losses are n...