PFC and PF computations using the finite element toolbox AMDiS
Our research goals are related to improvements of the parallel adaptive finite element (FEM) library AMDiS and its use in various applications in problems in materials science and biophysics. The application part uses the phase field crystal (PFC) model, which can be viewed as a local approximation to classical dynamic density functional theory (DDFT). The approach allows for an atomistic resolution in space, but operates on diffusive time scales. Our group has done pioneering work on PFC modeling, concerning its derivation from DDFT, its numerical treatment and its extension to problems in soft matter physics. From a computational point of view it is a nonlinear time evolution equation of 6th order, which can be solved using finite elements in space and a semi-implicit time-discretization. Our approach uses a block-preconditioner, piecewise quartic elements and an adaptive Rosenbrock time stepping scheme and shows good weak and strong scaling for several thousand processors.
Project duration: 10/2011 - 10/2016
Funded by: Jülich Supercomputing Centre