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Accelerated Convergence Treatment of R−nLattice Sums

 

作者: DonaldE. Williams,  

 

期刊: Crystallography Reviews  （Taylor Available online 1989）
卷期: Volume 2, issue 1  

页码: 3-23

 

ISSN:0889-311X

 

年代: 1989

 

DOI:10.1080/08893118908032944

 

出版商: Taylor & Francis Group

 

关键词: Accelerated convergence;attraction;convergence;coordination;culombic interaction;direct space sum;dispersion energy;gamma function;ionic crystal;lattice sums;Madelung constant;Patterson function;R−nsums;repulsion

 

数据来源: Taylor

 

摘要:

The accuracy and speed of evaluation of R−nlattice sums are dramatically improved by taking a Fourier transform of the long-range portion of the sum. The mathematical basis of the method for a composite lattice is reviewed. Formulas for practical evaluation of the sums in any crystal structure are given forn= 1 to 10.

 

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