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

Demontis, Pierfranco and Spanu, Silvano and Suffritti, Giuseppe Baldovino (2001) Application of the Wolf method for the evaluation of Coulombic interactions to complex condensed matter systems: aluminosilicates and water. The Journal of Chemical Physics, Vol. 114 (18), p. 7980-7988. eISSN 1089-7690. Article.

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DOI: 10.1063/1.1364638

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.

Item Type:Article
ID Code:336
Status:Published
Refereed:Yes
Uncontrolled Keywords:Lattice energy, zeolites, aluminium compounds, liquid theory, water, liquid structure
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Institute of Physics
eISSN:1089-7690
Publisher Policy:Depositato in conformità con la politica di copyright dell'Editore
Deposited On:18 Aug 2009 10:02

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