368 citations · 4.4k across the 102 of their papers we have counts for
4 papers · 1 filter
Efficient Data Selection Methods for the Development of Machine Learned Potentials
Jan Finkbeiner, Samuel Tovey, Christian Holm
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridgin…
Computing Coulomb Interaction in Inhomogeneous Dielectric Media via a Local Electrostatics Lattice Algorithm
Florian Fahrenberger, Christian Holm
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielect…
P3M algorithm for dipolar interactions
Juan J. Cerda, V. Ballenegger, O. Lenz +1
An extension to the P3M algorithm for electrostatic interactions is presented, that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical…
The optimal P3M algorithm for computing electrostatic energies in periodic systems
V. Ballenegger, J. J. Cerda, Ch. Holm +1
We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic char…