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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
