berry phase

marc marcvanh... at gmail.com
Mon Dec 10 17:41:27 CET 2007


Hey all,

I have a problem concerning the calculation of dipole moments in
cp2k.  I'm doing classical  molecular mechanics using force fields, so
can I use cp2k for this?  What we want to do is calulate an IR-
spectrum using M.D..  I already ran a calculation, and cp2k gives
three dipole moments for each simulation step:

1. MM DIPOLE BERRY PHASE ( A.U.)|
2. MM DIPOLE BERRY PHASE (Debye)|
3. MM DIPOLE (NON BERRY PHASE) DERIVATIVE (A.U.)|

Has the berry phase output any revelance when doing classical M.D.
using force fields?  I also was wondering what the berry phase
actually has to do with dipole moments?  Can someone give a reference
which explains this berry phase related to classical M.D.?

regards,

marc




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