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

The application of the method recently proposed by Wolf [J. Chem. Phys. 110 , 8254 (1999)] for the evaluation of Coulombic energy in condensed state sy stems by spherically truncated, pairwise r(-1) summation is verified for li quid water and anhydrous and hydrated aluminosilicates. Criteria for the es timation of the optimum values for the truncation radius and the damping pa rameter are discussed. By several examples it is verified that the new meth od is computationally more efficient than the traditional Ewald summations. For the considered systems the performances of the new method are good, pr ovided that the truncation radius and the damping parameter are carefully c hosen. (C) 2001 American Institute of Physics.