Application of the Wolf method for the evaluation of Coulombic interactions to complex condensed matter systems: Aluminosilicates and water

Abstract

The application of the method recently proposed by Wolf et al. [J. Chem. Phys. 110, 8254 (1999)] for the evaluation of Coulombic energy in condensed state systems by spherically truncated, pairwise r−1 summation is verified for liquid water and anhydrous and hydrated aluminosilicates. Criteria for the estimation of the optimum values for the truncation radius and the damping parameter are discussed. By several examples it is verified that the new method is computationally more efficient than the traditional Ewald summations. For the considered systems the performances of the new method are good, provided that the truncation radius and the damping parameter are carefully chosen.