[CPMD-list] Ewald corrected

[Juerg Hutter]

Hi

this is obviously a mistake in the paper.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 4 Apr 2003, Audrius Alkauskas wrote:

>  Dear colleagues
>
>  I am writing a small molecular mechanics program, and wanted to implement
>  Ewald summation. The numbers I got were not good, so I was looking for some
>  mistake. In the article of Hutter and Marx ( in "Modern Methods and
>  Algorithms of Quantum Chemistry") they say that Fourier transform of a
>  Gaussian charge distribution A \exp (-\frac{r^2}{a^2}) is B \exp
>  (-frac{1}{2} G^2 a^2) but according to my calculations it surely
>  must be B \exp (-frac{1}{4}G^2 a^2)  (one-fourth instead of
>  one- secondth). Now my code is working properly. Is it some trick or is it
>  something I don't understand or is it just a mistake in the book?
>
>  Thank you
>
>  =================================================
> Audrius Alkauskas, PhD student
> Condensed Matter Theory Group & NCCR for Nanoscale Science
> Institute of Physics, University of Basel, Switzerland
> http://monet.physik.unibas.ch/~audrius/
> Tel.: +41-61-267-3708
> =================================================
>
>
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