[Pw_forum] external electric field in atomic all-electron calculations
fabio.campolim at gmail.com
Tue Feb 4 13:56:26 CET 2014
Dear PW users,
I would like to measure the effect of an external electrical field on the
wavefunctions of core electrons, like very small charge displacements.
I understand "atomic" calculates all-electron isolated atoms but I find no
options for external field on that one.
On the other hand, PW does include external field but as far as I know only
calculates (frozen-core) valence electron orbitals.
Is this correct? Any suggestions?
Thanks in advance,
Nanosciences and Advanced Materials postgraduate program
UFABC - Universidade Federal do ABC, Brazil
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