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

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

Authors 

Rai, N. - Presenter, Mississippi State University
Siepmann, J. I., University of Minnesota
van Voorhis, T., MIT
Slater, B., University College London
Sprik, M.,

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.

Topics 

Absorption
Separations
Thermodynamics

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