GAPW method

Nichols A. Romero naro... at
Mon May 7 16:38:35 UTC 2007


I am trying to understand the GAPW method as described in the article:
Theor. Chem. Acc (1999) 103:124-140

The basic idea is to reduce the amount of work performed in calculating
E^H[n(r)] and E^XV[n(r)] by decomposing the density into soft and hard
contributions, i.e.
n = \tilde{n} - \tilde{n}^1 + n^1

This methods can be applied using AE or PP approach. Though applying
GAPW with PP would be more common.

Is this method really more like PAW (Bloechl et. al) or is more like an
approach? For example, GAPW with PP has a frozen core and it would not
be possible to use it an relax-core PAW type of method?

Thanks and pardon my ignorance.

Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list