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

被引：86

作者：

Demontis, P ^{[1
]}

Spanu, S ^{[1
]}

Suffritti, GB ^{[1
]}

机构：

[1] Univ Sassari, Dipartimento Chim, I-07100 Sassari, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 18期

关键词：

D O I：

10.1063/1.1364638

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The application of the method recently proposed by Wolf [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. (C) 2001 American Institute of Physics.

引用

页码：7980 / 7988

页数：9

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