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CAMP Seminar: Improving the van der Waals density functional by matching the exchange account to the correlation

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Kristian Berland, Berkeley Laboratory
When
14 January 2014 from 3:30 PM to 4:30 PM
Where
339 Davey Laboratory
Contact Name
Contact Phone
814-865-6092
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van der Waals bonded systems, such as porous matter and clusters of molecules, are receiving much scientific attention. It is also being realized that these forces are needed to accurately describe many systems dominated by covalent or electrostatic forces. A particular successful method to include van der Waals forces at the density functional theory level is the Chalmers-Rutgers van der Waals density functional (vdW-DF). In this talk I will present details on its underlying theoretical framework and analysis on how it causes binding. I will also discuss the challenge of describing weakly covalent systems where the overly repulsive exchange functional of vdW-DF can make it fail qualitatively. I will further show that by constructing an exchange functional formally more consistent with the correlation part of vdW-DF, we improve performance, particularly so for the weakly-covalent systems.

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