Journal Article 5 periodic boundary condition molecular dynamics 2 Coulomb lattice sum 1 Ewald summation 1 Research Support, Non-U.S. Gov't 1 biomolecule 1 mehr ... density functional theory 1 density-functional tight-binding method 1 density-functional tight-binding theory 1 dispersion force 1 divide-and-conquer method 1 electrostatic interaction 1 fast multipole method 1 massively parallel calculation 1 mean-field theory 1 multipole expansion 1 optimization of algorithms for electrostatics 1 particle mesh Ewald method 1 physical adsorption 1 plane-wave basis set 1 quantum mechanical/molecular mechanical treatment 1 simulation 1 slab geometry 1 weniger ...