[SEMINAR] NextGenPB: combining analytical derivations and numerical analyses to PBE solution
Walter Rocchia
| When |
15 May, 2024
from
10:00 am to 11:00 am |
|---|---|
| Where | Room 2.13 |
| Contact Name | António Baptista |
| Contact Email | baptista@itqb.unl.pt |
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Title: NextGenPB: combining analytical derivations and numerical analyses to PBE solution
Speaker: Walter Rocchia
From: Istituto Italiano di Tecnologia, Genoa, Italy
Abstract: Here, I will present our latest developments in terms of a new linear Poisson-Boltzmann solver, which we called NextGenPB. The main aim of this approach is to increase the accuracy in the calculation of the electrostatic potential and energy without having to increase the resolution of the grid, in a Finite Cartesian Element setting. In order to do this, we suitably combined analytical and numerical approaches. Accuracy and performance analysis regarding local electrostatic potential, polarization energy and ionic contribution are performed on a set of benchmark systems of increasing complexity.
