2014 AIChE Annual Meeting

(231aw) Developing First Principles Monte Carlo Methods for Phase Equilibria in the CP2K Software Suite

Authors

Neeraj Rai - Presenter, Mississippi State University
J. Ilja Siepmann, University of Minnesota
Ben Slater, University College London

An international research team is collaborating to develop and implement new theoretical methods in the CP2K computational chemistry software suite. These new methodologies enable the predictive modeling of multi-phase systems, where the system interactions are described by Kohn-Sham density functional theory with van der Waals and hybrid functionals. In this poster, we will highlight new capabilities of CP2K software suite.