Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations

Recently suggested improvements on molecular quadrature schemes are examined for use in ab initio molecular dynamics. The method is tested on three systems: the water molecule, its proton bound dimer H5O2+ and a hydrogen bound molecular complex of water. Significant savings over standard procedures for grid based density functional theory calculations are obtained with a combination of three techniques: multigrids, adapted grids, and prescreened grids. The validity of these techniques is demonstrated by a short ab initio molecular dynamics simulation of H5O2+.