%0 Journal Article %1 PhysRevE.90.063304 %A Fahrenberger, F. %A Holm, C. %D 2014 %I American Physical Society %J Phys. Rev. E %K bmbf dfg icp sfb716 %N 6 %P 063304 %R 10.1103/PhysRevE.90.063304 %T Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm %U https://link.aps.org/doi/10.1103/PhysRevE.90.063304 %V 90 %X The local approach to computing electrostatic interactions proposed by Maggs and adapted by Rottler and Pasichnyk for molecular-dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore correct a problem of the original algorithm related to the correct treatment of the global dipole moment, provide an error estimate for the accuracy of the algorithm, and suggest a different form of the treatment of the self-energy problem. Our implementation is highly scalable on many cores, and we have validated and compared its performance against theoretical predictions and simulation data obtained by other algorithmic approaches.

@article{PhysRevE.90.063304, abstract = {The local approach to computing electrostatic interactions proposed by Maggs and adapted by Rottler and Pasichnyk for molecular-dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore correct a problem of the original algorithm related to the correct treatment of the global dipole moment, provide an error estimate for the accuracy of the algorithm, and suggest a different form of the treatment of the self-energy problem. Our implementation is highly scalable on many cores, and we have validated and compared its performance against theoretical predictions and simulation data obtained by other algorithmic approaches.}, added-at = {2023-09-24T16:39:01.000+0200}, author = {Fahrenberger, F. and Holm, C.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2fba219b7a4959ac89011976c0625e084/lorisburth}, doi = {10.1103/PhysRevE.90.063304}, interhash = {c18387610edc85f75c3a22dc401f1abf}, intrahash = {fba219b7a4959ac89011976c0625e084}, journal = {Phys. Rev. E}, keywords = {bmbf dfg icp sfb716}, month = dec, number = 6, numpages = {9}, pages = 063304, publisher = {American Physical Society}, timestamp = {2023-09-24T16:39:01.000+0200}, title = {Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm}, url = {https://link.aps.org/doi/10.1103/PhysRevE.90.063304}, volume = 90, year = 2014 }