| First Principles Monte Carlo Simulations of Water and Hydrogen Fluoride | ||
| Matthew J. McGrath, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455, J. Ilja Siepmann, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, 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 efforts aimed at developing an efficient Monte Carlo program for first principles (based on density functional theory) simulations in the canonical, isobaric-isothermal, and Gibbs ensembles. To this extent, configurational-bias and aggregation-volume-bias Monte Carlo techniques and pre-sampling using an approximate potential are combined with the Quickstep energy routine of the electronic structure program CP2K. The results of first principles Monte Carlo simulations for the vapor-liquid coexistence curve of water and the aggregation of hydrogen fluoride in its superheated vapor phase will be presented.
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