Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

Details Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

2005-09-15

arxiv.org/abs/cond-mat/0509421v1

Physics

Condensed Matter

Soft Condensed Matter

17 pages, 6 figures

Scientific paper

10.1063/1.2189229

The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces, and van der Waals crystals.

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