Fast Fourier-based Coulomb solvers for partially periodic boundary conditions

• Applicants: Professor Dr. Christian Holm, since 1/2015; Professor Dr. Daniel Potts
• Subject Area: Mathematics
• Term: from 2014 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 260789762

In the present project we will develop fast Fourier-based methods for the convolution with special kernels. We are especially interested in singular kernels, which are important for the Coulomb and related problems. We will investigate the approximation of the involved kernels with enharmonic Fourier series. To this end, we consider efficient algorithms for the electrostatic interaction in 3d-periodic and open systems, to which the applicants contributed significantly. We want to combine these methods in order to obtain a method that can be applied to arbitrary combinations of periodic and open boundary conditions. In a further step, we will extend these methods to dipolar systems and systems consisting both of dipoles and charges. These newly developed algorithms will be used to devise efficient algorithms for treating polarizable force fields.

• DFG Programme: Research Grants
• Ehemaliger Antragsteller: Professor Dr. Axel Arnold, until 1/2015