Atomic-scale theory methods for sparse and soft matter

Research Project, 2011 – 2013

I propose to continue the development of consistent atomic-scale theory methods for sparse and soft matter. Systems are sparse when they contain important regions of low electron concentration, across which the dispersive, or van der Waals (vdW) interactions dominate the binding. For the period of the present proposal the emphasis is on developing, implementing, testing, and applying atomic-scale theory methods that in a consistent way include the vdW interactions. One such method is density functional theory used with our recent functional (vdW-DF). The vdW-DF functional has already shown great promise in a broad range of applications to sparse matter. The plan is to further assess the validity of vdW-DF both on more sparse systems and on systems that are not dominated by the vdW forces. There is a clear need for methods that work equally well in sparse and dense matter. Our testing and benchmarking and subsequent development will lead to an enhanced accuracy of our methods.

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Publications

Methanol Adsorption on Graphene

A van der Waals density functional study of chloroform and other trihalomethanes on graphene

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