[CP2K-user] About the GPW scheme in CP2K

ningz... at gmail.com ningz... at gmail.com
Tue Feb 12 19:57:40 UTC 2019

Hi all CP2K expert,
  I am interested in the GPW scheme in CP2K. And I read several literature 
about this scheme. I am not sure whether I get the point of it. We use the 
gaussian basis set to expand orbital and solve the Kohn-Sham equation. Then 
we do the FFT to get the density in fourier space. The energy can be 
divided into two parts. One part is dependent on the orbitals which is 
expanded by gaussian basis set.  The another part is just dependent on the 
density, and here the Hartree energy will be very simple. At the same time, 
the ionic force is also simple as we do not need to calculate so many Pulay 
  In my opinion, the GPW scheme has one more step than the traditional DFT 
scheme in which we just use one type basis set, i. e. gaussian basis set or 
plane wave basis set or slater basis set. This step is FFT of density in 
real space. Is it right?
  With my best regards,
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