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Showing 1 to 4 of 4 for “"Ewald Summation"”.
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Fast multipole acceleration of periodic Green's function using spherical harmonics and Ewald summation
… An alternative representation known as Ewald summation can be used to evaluate PGF with exponential convergence and high accuracy. Despite the use of Ewald summation to evaluate PGF quickly, the MOM solution for a periodic scattering problem is still too slow. The matrix fill time for a …
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Atomistic simulation of strength and deformation of ceramic materials
… the Newton's equations of motion, extension of Ewald summation to a binary ionic lattice for phonon dispersion, elastic constant, and heat current calculations, and a stand-alone scheme for coupled MD-continuum simulations based on domain decomposition and control feedback. The onset of …
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Molecular dynamics investigation of the long wavelength dielectric response of classical dipolar liquids using Bloch function methods
… wavevector is now q. A demonstration of how the Ewald summation is modified for energy and force calculations necessary for the simulation of these systems is given, explicitly for that of charges and dipoles, and a scheme to derive this for higher multipoles is given. This framework is then …
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Computer simulation and theoretical prediction of thermally induced polarisation
In this thesis, we study the phenomenon of thermally induced polarisation using a combination of theory and computer simulation. Molecules of sufficiently low symmetry exhibit thermo-molecular orientation when subjected to a temperature gradient, leading to considerable electrostatic fields in …