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Ewald summation for sheared systems


From: Wolfschwenger Manuel
Subject: Ewald summation for sheared systems
Date: Sun, 18 Aug 2024 10:50:45 +0000

Hello,

 

my name is Manuel Wolfschwenger and I am a PhD student in Hall in Tirol in Austria. I developed a simulation program for magnetic nanoparticles, where I computed the long range interactions via Ewald summation. So far I did equilibrium simulations where no shear flow was applied, but now I want to change that and simulate systems in shear flow. I cannot find really good literature where it is described how to modify the Ewald summation to sheared systems. I was wondering how this is done in Espresso?

I also use an error control algorithm for the Ewald sum, maybe you also know how to adapt this one. My paper is attached where also the algorithm is described.

Hoped you could give me some hints.

Kind regards
Manuel Wolfschwenger

Attachment: paper_molecular_dynamics.pdf
Description: paper_molecular_dynamics.pdf


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