Hi
there is nothing special about local basis functions and PBC
in the GPW method. You can find the same reasonings in any
approach using local basis functions (Gaussians, STO, numerical).
At the gamma point the basis functions can be considered infinite
sums of local functions replicated in all cells.
Energy is defined per unit cell and this means integrals are over
the unit cell only. As this is inconvenient, one tries to get them
converted into all space integrals over single functions only and then
summed over all combinations.
Check the many papers for details.
regards
Juerg Hutter
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Juerg Hutter Phone :
++41 44 635 4491
Institut für Chemie C FAX :
++41 44 635 6838
Universität Zürich E-mail:
hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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cp...@googlegroups.com wrote: -----
To: "cp2k" <
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From: "Fangyong Yan"
Sent by:
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Date: 05/23/2020 11:25AM
Subject: [CP2K:13360] a question on the Kohn-Sham orbital expressed as Gaussian basis function, is the Kohn-Sham orbital translational invariant (obey periodicity)?
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