388248 Developing First Principles Monte Carlo Methods for Phase Equilibria in the CP2K Software Suite

Monday, November 17, 2014
Galleria Exhibit Hall (Hilton Atlanta)
Neeraj Rai, Chemical Engineering, Mississippi State University, Mississippi State, MS, J. Ilja Siepmann, Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, Troy van Voorhis, MIT, Boston, MA, Ben Slater, UCL, London, United Kingdom and Michiel Sprik, Cambridge University, Cambridge, United Kingdom

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.

Extended Abstract: File Not Uploaded
See more of this Session: Poster Session: Thermodynamics and Transport Properties (Area 1A)
See more of this Group/Topical: Engineering Sciences and Fundamentals