(231aw) Developing First Principles Monte Carlo Methods for Phase Equilibria in the CP2K Software Suite
- Conference: AIChE Annual Meeting
- Year: 2014
- Proceeding: 2014 AIChE Annual Meeting
- Group: Engineering Sciences and Fundamentals
- Session:
- Time: Monday, November 17, 2014 - 6:00pm-8:00pm
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.
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