Combining Weak and Strong Forces: Reactive Forcefields and Van Der Waals Enabled-DFT

Mavrikakis, M., University of Wisconsin - Madison
Johnson, J. K., University of Pittsburgh

There are many systems of practical importance where an accurate description of both strong (chemical) and weak (van der Waals) forces is required. Broadly speaking, there are two methods available for dealing with large systems (greater than 100 atoms) where both strong and weak interactions need to be treated. One method deals with developing reactive force fields that are able to describe bond-breaking and bond-formation events through semi-empirical functions that are trained on a set of quantum chemical calculations. The other is to incorporate weak interactions into density functional theory so that the weak and strong forces can be computed self-consistently within the density functional formalism. Contributions describing work using any method to address these challenging problems are sought.



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