| Simulating Fluid Phase Equilibria and Aggregation from First Principles | ||
| J. Ilja Siepmann, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, Matthew J. McGrath, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455, I.-F. Will Kuo, CMS, Lawrence Livermore National Laboratory, East Avenue, Livermore, CA 94550 and Christopher J. Mundy, CMS, Lawrence Livermore National Laboratory, East Ave, Livermore, CA 94550 This presentation will describe recent developments of a Monte Carlo program for first principles simulations based on Kohn-Sham density functional theory. Particular attention will be given to (i) reducing the frequency of electronic structure calculations due to pre-sampling with approximate potentials, (ii) the convergence with respect to basis set and charge density cut-off, and (iii) the exploration of different exchange and correlation functionals. Applications to the vapor-liquid coexistence curves of water and methanol and to the aggregation of hydrogen fluoride in its superheated vapor phase will be presented. Extended Abstract Status: Not Uploaded | ||