Lecture

Ewald Summation: Long-range Interactions and Self-interaction Correction

In course

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Description

This lecture covers the Ewald summation method for calculating long-range interactions in Fourier space, including the transformation to Fourier space, full Gaussian charge density, and the calculation of long-range interactions. It also discusses the self-interaction correction for Gaussian charges, the solution of the Poisson equation by radial integration, and the error function. Furthermore, it explains the short-range interactions in real space due to point and Gaussian charges, emphasizing the role of the Ewald parameter in balancing numerical costs and convergence rates in both real and Fourier space.

Instructor

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Official source

https://mediaspace.epfl.ch/media/0_arrtejop

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Ontological neighbourhood

Information engineering

Signal processing: Fourier analysis

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