[Pw_forum] MD simulations of polar liquids

[Nichols A. Romero]

Hi,

This is a question regarding the NVT MD simulation of a polar liquid, i.e. a
molecular fluid with a dipole moment (e.g. water, nitromethane, etc.)

When dealing with a polar slab, there are dipole corrections to consider.
This comes from a net dipole moment. Is there a similar issue with the NVT
MD simulation of a polar liquid? My co-works here (Army Research Lab) have
told me that there are such issues with there classical (non-DFT) simulation
but that the corrections become smaller as one increases the system size.

Does anyone no of such discussion at the DFT level which may be found in
the literature?

Bests,
-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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