🎙️Welcome to the first episode of our podcast series!
Part one: The ideas behind Track the Twin; A discussion with Professor Zeger Hens.
trackthetwin.ugent.be/podcasts
We are ecstatic to announce that the third #trackthetwin Workshop will take place on February 4 in Antwerp 🇧🇪!
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I am extremely grateful to my PI, Prof. Sara Bonella, my supervisor, Federica Troni, and Davide for having guided me through my Master's thesis!
I am also very grateful to NCCR MARVEL for funding my project through the MARVEL INSPIRE scholarships!
To address this, the paper presents a scalable real-space approach in which field values on the grid are treated as zero-inertia auxiliary variables and the Poisson equation is imposed as a dynamical constraint.
Abstract:
Efficient computation of electrostatic forces remains a key challenge in large-scale molecular dynamics. Standard particle–mesh Ewald methods scale well but rely on FFTs, which limit performance at extreme processor counts.
🚨 New paper alert!
I'm thrilled to announce that the paper I worked on for my master's thesis at EPFL is finally published!
Find it here!
pubs.aip.org/aip/jcp/arti...
Simulations of molten NaCl confirm accurate structural and transport properties and demonstrate the method’s linear scalability and practical advantages.
I am also grateful to IISER Mohali for allowing me to pursue my Master's thesis project externally!
The resulting linear system differs from existing real-space formulations and can be solved efficiently with modern iterative methods, achieving near-linear scaling with fewer cycles than multigrid.
