[Pw_forum] QE for aqueous solution?

[Nicola Marzari]

Dear David,


I think you can start from the link below to look at the extensive 
literature
on the study of water and water solutions using density-functional theory,
with plane wave codes like Quantum ESPRESSO, Qbox, CP2K, etc...:

http://galligroup.uchicago.edu/Research/water_solutions.php

Another source of high-quality publications would be this:

https://www.ucl.ac.uk/catalytic-enviro-group/?page_id=39#all_publications

In a nutshell - pure water, water at surfaces, and water with solutes has
been studied extensively, accurately, and compared with experiments.

Calculations can become expensive (i.e. beyond a single workstation) if 
you need
to go above ~100 water molecules (we simulated 32/64 water molecules on 
one PC
in 2004 for fully thermalized runs of 20-30 ps each, so it's not that 
difficult -
we were using Car-Parrinello MD, that is more efficient than 
Born-Oppenheimer
simulations).

The exchange correlation function chosen can affect the structure and 
the melting
temperature; similarly, nuclear quantum effects can also be important -
look carefully at the literature.


				nicola


----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project